4-[4-(3-carboxypropanoyloxy)-2,3,6-trimethyl-5-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]phenoxy]-4-oxobutanoic acid

C37H60O8 — CID 139375028

IUPAC4-[4-(3-carboxypropanoyloxy)-2,3,6-trimethyl-5-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]phenoxy]-4-oxobutanoic acid
SMILESCc1c(C)c(OC(=O)CCC(=O)O)c(CC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c(C)c1OC(=O)CCC(=O)O
InChIInChI=1S/C37H60O8/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-17-27(5)18-19-31-30(8)36(44-34(42)22-20-32(38)39)28(6)29(7)37(31)45-35(43)23-21-33(40)41/h24-27H,9-23H2,1-8H3,(H,38,39)(H,40,41)/t25-,26-,27+/m1/s1
InChIKeyGUAKSNMUXSSMDL-PFBJBMPXSA-N
MW632.88 g/mol
LogP9.16
Rot. Bonds23

About 4-[4-(3-carboxypropanoyloxy)-2,3,6-trimethyl-5-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]phenoxy]-4-oxobutanoic acid

4-[4-(3-carboxypropanoyloxy)-2,3,6-trimethyl-5-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]phenoxy]-4-oxobutanoic acid (PubChem CID 139375028) has the molecular formula C37H60O8 and a molecular weight of 632.88 g/mol. Its IUPAC name is 4-[4-(3-carboxypropanoyloxy)-2,3,6-trimethyl-5-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]phenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(3-carboxypropanoyloxy)-2,3,6-trimethyl-5-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]phenoxy]-4-oxobutanoic acid
PubChem CID139375028
Molecular FormulaC37H60O8
Molecular Weight632.88 g/mol
Exact Mass632.43
IUPAC Name4-[4-(3-carboxypropanoyloxy)-2,3,6-trimethyl-5-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]phenoxy]-4-oxobutanoic acid
SMILESCc1c(C)c(OC(=O)CCC(=O)O)c(CC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c(C)c1OC(=O)CCC(=O)O
InChIInChI=1S/C37H60O8/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-17-27(5)18-19-31-30(8)36(44-34(42)22-20-32(38)39)28(6)29(7)37(31)45-35(43)23-21-33(40)41/h24-27H,9-23H2,1-8H3,(H,38,39)(H,40,41)/t25-,26-,27+/m1/s1
InChIKeyGUAKSNMUXSSMDL-PFBJBMPXSA-N
XLogP9.16
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid
CID 134475038
[4-hydroxy-2,3,6-trimethyl-5-[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate
CID 10434967
8,12-dimethyltridecanoic acid
CID 101005175
11,15-dimethylhexadecanoic acid
CID 5282701
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
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
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
2,3-dimethoxy-5-methyl-6-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]benzene-1,4-diol
CID 162639750
2,3-dimethoxy-5-methyl-6-[(3S,7R)-3,7,11-trimethyldodecyl]benzene-1,4-diol
CID 166174537
2,3-dimethoxy-5-methyl-6-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol
CID 42626984
12,17-dimethyloctadecanoic acid
CID 123475021
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] butanoate
CID 91392163

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-carboxypropanoyloxy)-2,3,6-trimethyl-5-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]phenoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(3-carboxypropanoyloxy)-2,3,6-trimethyl-5-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]phenoxy]-4-oxobutanoic acid (CID 139375028) is 4-[4-(3-carboxypropanoyloxy)-2,3,6-trimethyl-5-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]phenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(3-carboxypropanoyloxy)-2,3,6-trimethyl-5-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]phenoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(3-carboxypropanoyloxy)-2,3,6-trimethyl-5-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]phenoxy]-4-oxobutanoic acid is Cc1c(C)c(OC(=O)CCC(=O)O)c(CC[C@@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c(C)c1OC(=O)CCC(=O)O.
What is the InChIKey of 4-[4-(3-carboxypropanoyloxy)-2,3,6-trimethyl-5-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]phenoxy]-4-oxobutanoic acid?
The InChIKey is GUAKSNMUXSSMDL-PFBJBMPXSA-N. The full InChI is InChI=1S/C37H60O8/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-17-27(5)18-19-31-30(8)36(44-34(42)22-20-32(38)39)28(6)29(7)37(31)45-35(43)23-21-33(40)41/h24-27H,9-23H2,1-8H3,(H,38,39)(H,40,41)/t25-,26-,27+/m1/s1.
What are the key properties of 4-[4-(3-carboxypropanoyloxy)-2,3,6-trimethyl-5-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]phenoxy]-4-oxobutanoic acid?
4-[4-(3-carboxypropanoyloxy)-2,3,6-trimethyl-5-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]phenoxy]-4-oxobutanoic acid has a molecular weight of 632.88 g/mol, XLogP of 9.16, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-carboxypropanoyloxy)-2,3,6-trimethyl-5-[(3S,7R,11R)-3,7,11,15-tetramethylhexadecyl]phenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 139375028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).