(3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate

C39H70O5 — CID 90892549

IUPAC(3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate
SMILESCCCCCCCC=CCCCCCCCCC(=O)OCC(=O)COC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17-18,20H,3-14,16,19,21-36H2,1-2H3
InChIKeyOVYBPJLKCYGMHC-UHFFFAOYSA-N
MW618.98 g/mol
LogP11.72
Rot. Bonds34

About (3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate

(3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate (PubChem CID 90892549) has the molecular formula C39H70O5 and a molecular weight of 618.98 g/mol. Its IUPAC name is (3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate.

Molecular Properties

Compound Name(3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate
PubChem CID90892549
Molecular FormulaC39H70O5
Molecular Weight618.98 g/mol
Exact Mass618.52
IUPAC Name(3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate
SMILESCCCCCCCC=CCCCCCCCCC(=O)OCC(=O)COC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17-18,20H,3-14,16,19,21-36H2,1-2H3
InChIKeyOVYBPJLKCYGMHC-UHFFFAOYSA-N
XLogP11.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.98
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-oxopropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146628744
(3-heptanoyloxy-2-oxopropyl) heptanoate
CID 134318597
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
(2-octoxy-2-oxoethyl) docos-13-enoate
CID 54449363
(2-docos-13-enoxy-2-oxoethyl) docos-13-enoate
CID 54445813
3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 6441479
docosyl tetracos-15-enoate
CID 166098116
pentadecyl (Z)-octadec-9-enoate
CID 54604301
hexadec-9-enyl tetradecanoate
CID 536970
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212

Frequently Asked Questions

What is the IUPAC name of (3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate?
The IUPAC name of (3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate (CID 90892549) is (3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate.
What is the SMILES notation for (3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate?
The canonical SMILES for (3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate is CCCCCCCC=CCCCCCCCCC(=O)OCC(=O)COC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of (3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate?
The InChIKey is OVYBPJLKCYGMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17-18,20H,3-14,16,19,21-36H2,1-2H3.
What are the key properties of (3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate?
(3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate has a molecular weight of 618.98 g/mol, XLogP of 11.72, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-octadec-10-enoyloxy-2-oxopropyl) octadec-9-enoate is sourced from PubChem (CID 90892549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).