[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-16,16,18-trimethylicos-9-enoate

C42H78O5 — CID 167210266

IUPAC[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-16,16,18-trimethylicos-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCC(C)(C)CC(C)CC
InChIInChI=1S/C42H78O5/c1-6-8-9-10-11-12-13-14-17-20-23-26-29-32-40(44)46-36-39(43)37-47-41(45)33-30-27-24-21-18-15-16-19-22-25-28-31-34-42(4,5)35-38(3)7-2/h12-13,16,19,38-39,43H,6-11,14-15,17-18,20-37H2,1-5H3/b13-12-,19-16-
InChIKeyZFWNWCKPNSOFCI-AIUAJTKSSA-N
MW663.08 g/mol
LogP12.39
Rot. Bonds34

About [3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-16,16,18-trimethylicos-9-enoate

[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-16,16,18-trimethylicos-9-enoate (PubChem CID 167210266) has the molecular formula C42H78O5 and a molecular weight of 663.08 g/mol. Its IUPAC name is [3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-16,16,18-trimethylicos-9-enoate.

Molecular Properties

Compound Name[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-16,16,18-trimethylicos-9-enoate
PubChem CID167210266
Molecular FormulaC42H78O5
Molecular Weight663.08 g/mol
Exact Mass662.58
IUPAC Name[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-16,16,18-trimethylicos-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCC(C)(C)CC(C)CC
InChIInChI=1S/C42H78O5/c1-6-8-9-10-11-12-13-14-17-20-23-26-29-32-40(44)46-36-39(43)37-47-41(45)33-30-27-24-21-18-15-16-19-22-25-28-31-34-42(4,5)35-38(3)7-2/h12-13,16,19,38-39,43H,6-11,14-15,17-18,20-37H2,1-5H3/b13-12-,19-16-
InChIKeyZFWNWCKPNSOFCI-AIUAJTKSSA-N
XLogP12.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.08
LogP ≤ 512.39
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'}

Analyze [3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-16,16,18-trimethylicos-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-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762
[(2S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801890
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
CID 5363257
[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
CID 24802520
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (Z)-hexadec-7-enoate
CID 131801715
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514
(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-16,16,18-trimethylicos-9-enoate?
The IUPAC name of [3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-16,16,18-trimethylicos-9-enoate (CID 167210266) is [3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-16,16,18-trimethylicos-9-enoate.
What is the SMILES notation for [3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-16,16,18-trimethylicos-9-enoate?
The canonical SMILES for [3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-16,16,18-trimethylicos-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCC(C)(C)CC(C)CC.
What is the InChIKey of [3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-16,16,18-trimethylicos-9-enoate?
The InChIKey is ZFWNWCKPNSOFCI-AIUAJTKSSA-N. The full InChI is InChI=1S/C42H78O5/c1-6-8-9-10-11-12-13-14-17-20-23-26-29-32-40(44)46-36-39(43)37-47-41(45)33-30-27-24-21-18-15-16-19-22-25-28-31-34-42(4,5)35-38(3)7-2/h12-13,16,19,38-39,43H,6-11,14-15,17-18,20-37H2,1-5H3/b13-12-,19-16-.
What are the key properties of [3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-16,16,18-trimethylicos-9-enoate?
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-16,16,18-trimethylicos-9-enoate has a molecular weight of 663.08 g/mol, XLogP of 12.39, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-16,16,18-trimethylicos-9-enoate is sourced from PubChem (CID 167210266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).