4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid

C40H74O6 — CID 171571895

IUPAC4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CC=CCCCCCCCCOC(=O)CCC(=O)O)CCCCCC
InChIInChI=1S/C40H74O6/c1-3-5-7-9-10-11-12-13-14-15-16-19-22-25-29-33-40(44)46-37(31-27-8-6-4-2)32-28-24-21-18-17-20-23-26-30-36-45-39(43)35-34-38(41)42/h24,28,37H,3-23,25-27,29-36H2,1-2H3,(H,41,42)
InChIKeyUXCMCBJCNSKTIT-UHFFFAOYSA-N
MW651.03 g/mol
LogP12.22
Rot. Bonds36

About 4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid

4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid (PubChem CID 171571895) has the molecular formula C40H74O6 and a molecular weight of 651.03 g/mol. Its IUPAC name is 4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid
PubChem CID171571895
Molecular FormulaC40H74O6
Molecular Weight651.03 g/mol
Exact Mass650.55
IUPAC Name4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CC=CCCCCCCCCOC(=O)CCC(=O)O)CCCCCC
InChIInChI=1S/C40H74O6/c1-3-5-7-9-10-11-12-13-14-15-16-19-22-25-29-33-40(44)46-37(31-27-8-6-4-2)32-28-24-21-18-17-20-23-26-30-36-45-39(43)35-34-38(41)42/h24,28,37H,3-23,25-27,29-36H2,1-2H3,(H,41,42)
InChIKeyUXCMCBJCNSKTIT-UHFFFAOYSA-N
XLogP12.22
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.03
LogP ≤ 512.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z,12R)-12-(9-carboxynonanoyloxy)octadec-9-enoic acid
CID 87637964
(E)-12-[(E)-12-[(E)-octadec-9-enoyl]oxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 167334559
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
butyl (E)-12-acetyloxyheptadec-9-enoate
CID 11625141
(Z,14R)-14-(14-hydroxyicos-11-enoyloxy)henicos-11-enoic acid
CID 87208261
(Z,12R)-12-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyoctadec-9-enoic acid
CID 87110525
(6-dec-1-en-4-yloxy-6-oxohexyl) (Z)-12-hydroxyoctadec-9-enoate
CID 59048115
octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate
CID 174335049
7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134750724
7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
CID 134720726
(Z)-9-octadecanoyloxyhexacos-15-enoic acid
CID 138116530
9-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134783237

Frequently Asked Questions

What is the IUPAC name of 4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid (CID 171571895) is 4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCC(=O)OC(CC=CCCCCCCCCOC(=O)CCC(=O)O)CCCCCC.
What is the InChIKey of 4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid?
The InChIKey is UXCMCBJCNSKTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74O6/c1-3-5-7-9-10-11-12-13-14-15-16-19-22-25-29-33-40(44)46-37(31-27-8-6-4-2)32-28-24-21-18-17-20-23-26-30-36-45-39(43)35-34-38(41)42/h24,28,37H,3-23,25-27,29-36H2,1-2H3,(H,41,42).
What are the key properties of 4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid?
4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid has a molecular weight of 651.03 g/mol, XLogP of 12.22, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12-octadecanoyloxyoctadec-9-enoxy)-4-oxobutanoic acid is sourced from PubChem (CID 171571895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).