4-(11-hexanoyloxy-9-methylheptadecoxy)-4-oxobutanoic acid

C28H52O6 — CID 155153463

IUPAC4-(11-hexanoyloxy-9-methylheptadecoxy)-4-oxobutanoic acid
SMILESCCCCCCC(CC(C)CCCCCCCCOC(=O)CCC(=O)O)OC(=O)CCCCC
InChIInChI=1S/C28H52O6/c1-4-6-8-15-18-25(34-28(32)19-13-7-5-2)23-24(3)17-14-11-9-10-12-16-22-33-27(31)21-20-26(29)30/h24-25H,4-23H2,1-3H3,(H,29,30)
InChIKeyYADHKPCGCSVWTM-UHFFFAOYSA-N
MW484.72 g/mol
LogP7.61
Rot. Bonds24

About 4-(11-hexanoyloxy-9-methylheptadecoxy)-4-oxobutanoic acid

4-(11-hexanoyloxy-9-methylheptadecoxy)-4-oxobutanoic acid (PubChem CID 155153463) has the molecular formula C28H52O6 and a molecular weight of 484.72 g/mol. Its IUPAC name is 4-(11-hexanoyloxy-9-methylheptadecoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(11-hexanoyloxy-9-methylheptadecoxy)-4-oxobutanoic acid
PubChem CID155153463
Molecular FormulaC28H52O6
Molecular Weight484.72 g/mol
Exact Mass484.38
IUPAC Name4-(11-hexanoyloxy-9-methylheptadecoxy)-4-oxobutanoic acid
SMILESCCCCCCC(CC(C)CCCCCCCCOC(=O)CCC(=O)O)OC(=O)CCCCC
InChIInChI=1S/C28H52O6/c1-4-6-8-15-18-25(34-28(32)19-13-7-5-2)23-24(3)17-14-11-9-10-12-16-22-33-27(31)21-20-26(29)30/h24-25H,4-23H2,1-3H3,(H,29,30)
InChIKeyYADHKPCGCSVWTM-UHFFFAOYSA-N
XLogP7.61
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid
CID 171571895
4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid
CID 10211876
4-[(2R)-2,3-di(octadecanoyloxy)propoxy]-4-oxobutanoic acid
CID 166038716
4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid
CID 102042699
4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid
CID 176786145
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184

Frequently Asked Questions

What is the IUPAC name of 4-(11-hexanoyloxy-9-methylheptadecoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(11-hexanoyloxy-9-methylheptadecoxy)-4-oxobutanoic acid (CID 155153463) is 4-(11-hexanoyloxy-9-methylheptadecoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(11-hexanoyloxy-9-methylheptadecoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(11-hexanoyloxy-9-methylheptadecoxy)-4-oxobutanoic acid is CCCCCCC(CC(C)CCCCCCCCOC(=O)CCC(=O)O)OC(=O)CCCCC.
What is the InChIKey of 4-(11-hexanoyloxy-9-methylheptadecoxy)-4-oxobutanoic acid?
The InChIKey is YADHKPCGCSVWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O6/c1-4-6-8-15-18-25(34-28(32)19-13-7-5-2)23-24(3)17-14-11-9-10-12-16-22-33-27(31)21-20-26(29)30/h24-25H,4-23H2,1-3H3,(H,29,30).
What are the key properties of 4-(11-hexanoyloxy-9-methylheptadecoxy)-4-oxobutanoic acid?
4-(11-hexanoyloxy-9-methylheptadecoxy)-4-oxobutanoic acid has a molecular weight of 484.72 g/mol, XLogP of 7.61, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-hexanoyloxy-9-methylheptadecoxy)-4-oxobutanoic acid is sourced from PubChem (CID 155153463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).