3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate

C39H72O4 — CID 6441479

IUPAC3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCCCOC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C39H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38(40)42-36-33-37-43-39(41)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-37H2,1-2H3/b19-17+,20-18+
InChIKeyDAGUWHQPUZIHIC-XPWSMXQVSA-N
MW605.00 g/mol
LogP12.54
Rot. Bonds34

About 3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate

3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate (PubChem CID 6441479) has the molecular formula C39H72O4 and a molecular weight of 605.00 g/mol. Its IUPAC name is 3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate.

Molecular Properties

Compound Name3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
PubChem CID6441479
Molecular FormulaC39H72O4
Molecular Weight605.00 g/mol
Exact Mass604.54
IUPAC Name3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCCCOC(=O)CCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C39H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38(40)42-36-33-37-43-39(41)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-37H2,1-2H3/b19-17+,20-18+
InChIKeyDAGUWHQPUZIHIC-XPWSMXQVSA-N
XLogP12.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.00
LogP ≤ 512.54
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'}

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Related Compounds

3-tetracos-15-enoyloxypropyl tetracos-15-enoate
CID 85052987
3-[(E)-octadec-9-enoyl]oxypropyl octadec-9-enoate
CID 164511575
[(Z)-hexadec-9-enyl] tritriacontanoate
CID 168953401
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
butyl (Z)-docos-13-enoate
CID 6436513
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
butyl tetradec-6-enoate
CID 123290881
tetradecyl (Z)-docos-13-enoate
CID 57485367

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate?
The IUPAC name of 3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate (CID 6441479) is 3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate.
What is the SMILES notation for 3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate?
The canonical SMILES for 3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OCCCOC(=O)CCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of 3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate?
The InChIKey is DAGUWHQPUZIHIC-XPWSMXQVSA-N. The full InChI is InChI=1S/C39H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38(40)42-36-33-37-43-39(41)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-37H2,1-2H3/b19-17+,20-18+.
What are the key properties of 3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate?
3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate has a molecular weight of 605.00 g/mol, XLogP of 12.54, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate is sourced from PubChem (CID 6441479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).