[(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate

C40H74O4 — CID 58948047

IUPAC[(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CC)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C40H74O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41)43-37-38(6-3)44-40(42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,38H,4-18,23-37H2,1-3H3/t38-/m0/s1
InChIKeyLQKDVQLOTZHGNG-LHEWISCISA-N
MW619.03 g/mol
LogP12.93
Rot. Bonds34

About [(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate

[(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate (PubChem CID 58948047) has the molecular formula C40H74O4 and a molecular weight of 619.03 g/mol. Its IUPAC name is [(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate.

Molecular Properties

Compound Name[(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate
PubChem CID58948047
Molecular FormulaC40H74O4
Molecular Weight619.03 g/mol
Exact Mass618.56
IUPAC Name[(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CC)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C40H74O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41)43-37-38(6-3)44-40(42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,38H,4-18,23-37H2,1-3H3/t38-/m0/s1
InChIKeyLQKDVQLOTZHGNG-LHEWISCISA-N
XLogP12.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.03
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate 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

[2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-docos-11-enoate
CID 138169888
2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate
CID 165301718
[3-[(Z)-hexadec-9-enoyl]oxy-2-octadecanoyloxypropyl] (Z)-triacont-19-enoate
CID 165326944
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl octatriacontanoate
CID 165246594
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate
CID 165241185
[(2S)-2-henicosanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate
CID 56936765
[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate
CID 162822236
2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate
CID 165283427
[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165265795
[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 131755096
[2-hexacosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165315716
[3-[(Z)-henicos-11-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165224101

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate?
The IUPAC name of [(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate (CID 58948047) is [(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate.
What is the SMILES notation for [(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate?
The canonical SMILES for [(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CC)OC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of [(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate?
The InChIKey is LQKDVQLOTZHGNG-LHEWISCISA-N. The full InChI is InChI=1S/C40H74O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41)43-37-38(6-3)44-40(42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,38H,4-18,23-37H2,1-3H3/t38-/m0/s1.
What are the key properties of [(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate?
[(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate has a molecular weight of 619.03 g/mol, XLogP of 12.93, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-octadec-9-enoyloxybutyl] octadec-9-enoate is sourced from PubChem (CID 58948047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).