1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate

C41H76O4 — CID 141044685

IUPAC1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H76O4/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(42)44-41(38-9-6-3)45-40(43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h20-23,41H,4-19,24-38H2,1-3H3/b22-20-,23-21-
InChIKeyBYMPVNCYQJFOSV-YEUCEMRASA-N
MW633.06 g/mol
LogP13.66
Rot. Bonds35

About 1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate

1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate (PubChem CID 141044685) has the molecular formula C41H76O4 and a molecular weight of 633.06 g/mol. Its IUPAC name is 1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
PubChem CID141044685
Molecular FormulaC41H76O4
Molecular Weight633.06 g/mol
Exact Mass632.57
IUPAC Name1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H76O4/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(42)44-41(38-9-6-3)45-40(43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h20-23,41H,4-19,24-38H2,1-3H3/b22-20-,23-21-
InChIKeyBYMPVNCYQJFOSV-YEUCEMRASA-N
XLogP13.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.06
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
20-[(Z)-icos-11-enoyl]oxytetracosanoic acid
CID 134745685
7-[(Z)-icos-11-enoyl]oxyundecanoic acid
CID 138224062
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate?
The IUPAC name of 1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate (CID 141044685) is 1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate.
What is the SMILES notation for 1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate?
The canonical SMILES for 1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate?
The InChIKey is BYMPVNCYQJFOSV-YEUCEMRASA-N. The full InChI is InChI=1S/C41H76O4/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(42)44-41(38-9-6-3)45-40(43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h20-23,41H,4-19,24-38H2,1-3H3/b22-20-,23-21-.
What are the key properties of 1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate?
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate has a molecular weight of 633.06 g/mol, XLogP of 13.66, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate is sourced from PubChem (CID 141044685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).