1-O-[2-(2-methoxyethoxy)ethyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,7,10-trimethylundecyl)-3,4-dihydrochromen-6-yl]oxy]butanoic acid;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

C98H164O14 — CID 157408464

IUPAC1-O-[2-(2-methoxyethoxy)ethyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,7,10-trimethylundecyl)-3,4-dihydrochromen-6-yl]oxy]butanoic acid;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
SMILESCOCCOCCOC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCC(C)CCC(C)C)O2
InChIInChI=1S/C38H64O7.C31H50O5.C29H50O2/c1-27(2)13-10-14-28(3)15-11-16-29(4)17-12-21-38(8)22-20-33-32(7)36(30(5)31(6)37(33)45-38)44-35(40)19-18-34(39)43-26-25-42-24-23-41-9;1-20(2)11-12-22(4)14-13-21(3)10-9-18-31(8)19-17-26-25(7)29(23(5)24(6)30(26)36-31)35-28(34)16-15-27(32)33;1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h27-29H,10-26H2,1-9H3;20-22H,9-19H2,1-8H3,(H,32,33);20-22,30H,9-19H2,1-8H3
InChIKeyBNZRGIRBVFLWFG-UHFFFAOYSA-N
MW1566.38 g/mol
LogP25.99
Rot. Bonds48

About 1-O-[2-(2-methoxyethoxy)ethyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,7,10-trimethylundecyl)-3,4-dihydrochromen-6-yl]oxy]butanoic acid;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

1-O-[2-(2-methoxyethoxy)ethyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,7,10-trimethylundecyl)-3,4-dihydrochromen-6-yl]oxy]butanoic acid;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (PubChem CID 157408464) has the molecular formula C98H164O14 and a molecular weight of 1566.38 g/mol. Its IUPAC name is 1-O-[2-(2-methoxyethoxy)ethyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,7,10-trimethylundecyl)-3,4-dihydrochromen-6-yl]oxy]butanoic acid;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name1-O-[2-(2-methoxyethoxy)ethyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,7,10-trimethylundecyl)-3,4-dihydrochromen-6-yl]oxy]butanoic acid;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
PubChem CID157408464
Molecular FormulaC98H164O14
Molecular Weight1566.38 g/mol
Exact Mass1565.21
IUPAC Name1-O-[2-(2-methoxyethoxy)ethyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,7,10-trimethylundecyl)-3,4-dihydrochromen-6-yl]oxy]butanoic acid;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
SMILESCOCCOCCOC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCC(C)CCC(C)C)O2
InChIInChI=1S/C38H64O7.C31H50O5.C29H50O2/c1-27(2)13-10-14-28(3)15-11-16-29(4)17-12-21-38(8)22-20-33-32(7)36(30(5)31(6)37(33)45-38)44-35(40)19-18-34(39)43-26-25-42-24-23-41-9;1-20(2)11-12-22(4)14-13-21(3)10-9-18-31(8)19-17-26-25(7)29(23(5)24(6)30(26)36-31)35-28(34)16-15-27(32)33;1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h27-29H,10-26H2,1-9H3;20-22H,9-19H2,1-8H3,(H,32,33);20-22,30H,9-19H2,1-8H3
InChIKeyBNZRGIRBVFLWFG-UHFFFAOYSA-N
XLogP25.99
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds48
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001566.38
LogP ≤ 525.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-[2-(2-methoxyethoxy)ethyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,7,10-trimethylundecyl)-3,4-dihydrochromen-6-yl]oxy]butanoic acid;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol with MolForge

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Related Compounds

1-O-(2-methoxyethyl) 4-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanedioate
CID 131976891
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163
decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 66664845
dodecanedioic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175067770
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-(2-methoxyethyldisulfanyl)butanoate
CID 58608035
4-oxo-4-[[2-oxo-2-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethyl]amino]butanoic acid
CID 155629610
2-aminoacetic acid;(2S)-2-amino-5-oxo-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
CID 122555771
3-[6-hydroxy-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-5-yl]propanoic acid
CID 100958631
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dodecanoate
CID 163104889
butanedioic acid;1-chloropentane;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 174769298
(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride
CID 141451505
methane;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 158950682

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-methoxyethoxy)ethyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,7,10-trimethylundecyl)-3,4-dihydrochromen-6-yl]oxy]butanoic acid;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The IUPAC name of 1-O-[2-(2-methoxyethoxy)ethyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,7,10-trimethylundecyl)-3,4-dihydrochromen-6-yl]oxy]butanoic acid;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (CID 157408464) is 1-O-[2-(2-methoxyethoxy)ethyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,7,10-trimethylundecyl)-3,4-dihydrochromen-6-yl]oxy]butanoic acid;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 1-O-[2-(2-methoxyethoxy)ethyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,7,10-trimethylundecyl)-3,4-dihydrochromen-6-yl]oxy]butanoic acid;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The canonical SMILES for 1-O-[2-(2-methoxyethoxy)ethyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,7,10-trimethylundecyl)-3,4-dihydrochromen-6-yl]oxy]butanoic acid;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is COCCOCCOC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCC(C)CCC(C)C)O2.
What is the InChIKey of 1-O-[2-(2-methoxyethoxy)ethyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,7,10-trimethylundecyl)-3,4-dihydrochromen-6-yl]oxy]butanoic acid;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The InChIKey is BNZRGIRBVFLWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64O7.C31H50O5.C29H50O2/c1-27(2)13-10-14-28(3)15-11-16-29(4)17-12-21-38(8)22-20-33-32(7)36(30(5)31(6)37(33)45-38)44-35(40)19-18-34(39)43-26-25-42-24-23-41-9;1-20(2)11-12-22(4)14-13-21(3)10-9-18-31(8)19-17-26-25(7)29(23(5)24(6)30(26)36-31)35-28(34)16-15-27(32)33;1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h27-29H,10-26H2,1-9H3;20-22H,9-19H2,1-8H3,(H,32,33);20-22,30H,9-19H2,1-8H3.
What are the key properties of 1-O-[2-(2-methoxyethoxy)ethyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,7,10-trimethylundecyl)-3,4-dihydrochromen-6-yl]oxy]butanoic acid;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
1-O-[2-(2-methoxyethoxy)ethyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,7,10-trimethylundecyl)-3,4-dihydrochromen-6-yl]oxy]butanoic acid;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol has a molecular weight of 1566.38 g/mol, XLogP of 25.99, 48 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-methoxyethoxy)ethyl] 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate;4-oxo-4-[[2,5,7,8-tetramethyl-2-(4,7,10-trimethylundecyl)-3,4-dihydrochromen-6-yl]oxy]butanoic acid;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 157408464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).