2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol

C31H54O2 — CID 123549807

IUPAC2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCCCC(C)CCCCC(C)CCCC(C)C)O2
InChIInChI=1S/C31H54O2/c1-22(2)14-13-18-24(4)16-10-9-15-23(3)17-11-12-20-31(8)21-19-28-27(7)29(32)25(5)26(6)30(28)33-31/h22-24,32H,9-21H2,1-8H3
InChIKeyHZWBFWVJBLSNDS-UHFFFAOYSA-N
MW458.77 g/mol
LogP9.62
Rot. Bonds14

About 2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol

2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol (PubChem CID 123549807) has the molecular formula C31H54O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is 2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol
PubChem CID123549807
Molecular FormulaC31H54O2
Molecular Weight458.77 g/mol
Exact Mass458.41
IUPAC Name2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCCCC(C)CCCCC(C)CCCC(C)C)O2
InChIInChI=1S/C31H54O2/c1-22(2)14-13-18-24(4)16-10-9-15-23(3)17-11-12-20-31(8)21-19-28-27(7)29(32)25(5)26(6)30(28)33-31/h22-24,32H,9-21H2,1-8H3
InChIKeyHZWBFWVJBLSNDS-UHFFFAOYSA-N
XLogP9.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
2,5,7,8-tetramethyl-2-(5-methylhexyl)-3,4-dihydrochromen-6-ol
CID 58280984
calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 173034485
(2R)-2,5,7,8-tetramethyl-2-(12-methyltridecyl)-3,4-dihydrochromen-6-ol
CID 147729867
sulfuric acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175105897
(E)-but-2-enedioic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 174773601
2-(4,8-dimethyldodecyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 20758468
dodecanedioic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175067770
decanedioic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 66664845
2,5,7,8-tetramethyl-2-[(4R,8S,12S)-4,8,12,13-tetramethyltetradecyl]-3,4-dihydrochromen-6-ol
CID 134876410
3-oxobutanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175492482

Frequently Asked Questions

What is the IUPAC name of 2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol?
The IUPAC name of 2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol (CID 123549807) is 2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCCC(C)CCCCC(C)CCCC(C)C)O2.
What is the InChIKey of 2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol?
The InChIKey is HZWBFWVJBLSNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O2/c1-22(2)14-13-18-24(4)16-10-9-15-23(3)17-11-12-20-31(8)21-19-28-27(7)29(32)25(5)26(6)30(28)33-31/h22-24,32H,9-21H2,1-8H3.
What are the key properties of 2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol?
2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol has a molecular weight of 458.77 g/mol, XLogP of 9.62, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 123549807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).