2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid

C44H78O8S — CID 14694262

IUPAC2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(SC(CC(=O)OCCCCCCCC/C=C\CCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C44H78O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-51-41(45)37-39(43(47)48)53-40(44(49)50)38-42(46)52-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40H,3-16,21-38H2,1-2H3,(H,47,48)(H,49,50)/b19-17-,20-18-
InChIKeyWTQVFJMMFDQRJZ-CLFAGFIQSA-N
MW767.17 g/mol
LogP12.57
Rot. Bonds40

About 2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid

2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid (PubChem CID 14694262) has the molecular formula C44H78O8S and a molecular weight of 767.17 g/mol. Its IUPAC name is 2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid
PubChem CID14694262
Molecular FormulaC44H78O8S
Molecular Weight767.17 g/mol
Exact Mass766.54
IUPAC Name2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(SC(CC(=O)OCCCCCCCC/C=C\CCCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C44H78O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-51-41(45)37-39(43(47)48)53-40(44(49)50)38-42(46)52-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40H,3-16,21-38H2,1-2H3,(H,47,48)(H,49,50)/b19-17-,20-18-
InChIKeyWTQVFJMMFDQRJZ-CLFAGFIQSA-N
XLogP12.57
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.17
LogP ≤ 512.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate
CID 71429152
bis(octadec-9-enyl) 2-methylbutanedioate
CID 90756490
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
[(E)-hexadec-5-enyl] propanoate
CID 23434883
3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid
CID 162351313
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658
nonadecyl docos-13-enoate
CID 166097895
tridecyl (E)-octadec-10-enoate
CID 21291241
hentriacontyl (Z)-octadec-9-enoate
CID 166097766
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377

Frequently Asked Questions

What is the IUPAC name of 2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid?
The IUPAC name of 2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid (CID 14694262) is 2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid?
The canonical SMILES for 2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid is CCCCCCCC/C=C\CCCCCCCCOC(=O)CC(SC(CC(=O)OCCCCCCCC/C=C\CCCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid?
The InChIKey is WTQVFJMMFDQRJZ-CLFAGFIQSA-N. The full InChI is InChI=1S/C44H78O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-51-41(45)37-39(43(47)48)53-40(44(49)50)38-42(46)52-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40H,3-16,21-38H2,1-2H3,(H,47,48)(H,49,50)/b19-17-,20-18-.
What are the key properties of 2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid?
2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid has a molecular weight of 767.17 g/mol, XLogP of 12.57, 40 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid is sourced from PubChem (CID 14694262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).