octadec-16-en-4-yl octadecanoate

C36H70O2 — CID 57012323

IUPACoctadec-16-en-4-yl octadecanoate
SMILESCC=CCCCCCCCCCCCC(CCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O2/c1-4-7-9-11-13-15-17-19-20-21-23-25-27-29-31-34-36(37)38-35(32-6-3)33-30-28-26-24-22-18-16-14-12-10-8-5-2/h5,8,35H,4,6-7,9-34H2,1-3H3
InChIKeyKTNKZQPBDKTVDW-UHFFFAOYSA-N
MW534.95 g/mol
LogP12.83
Rot. Bonds31

About octadec-16-en-4-yl octadecanoate

octadec-16-en-4-yl octadecanoate (PubChem CID 57012323) has the molecular formula C36H70O2 and a molecular weight of 534.95 g/mol. Its IUPAC name is octadec-16-en-4-yl octadecanoate.

Molecular Properties

Compound Nameoctadec-16-en-4-yl octadecanoate
PubChem CID57012323
Molecular FormulaC36H70O2
Molecular Weight534.95 g/mol
Exact Mass534.54
IUPAC Nameoctadec-16-en-4-yl octadecanoate
SMILESCC=CCCCCCCCCCCCC(CCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H70O2/c1-4-7-9-11-13-15-17-19-20-21-23-25-27-29-31-34-36(37)38-35(32-6-3)33-30-28-26-24-22-18-16-14-12-10-8-5-2/h5,8,35H,4,6-7,9-34H2,1-3H3
InChIKeyKTNKZQPBDKTVDW-UHFFFAOYSA-N
XLogP12.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.95
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

icosan-9-yl (Z)-docos-13-enoate
CID 25125275
19-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134743742
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
5-[(Z)-octadec-9-enoyl]oxyoctanoic acid
CID 138206071
6-[(Z)-tetracos-15-enoyl]oxypentadecanoic acid
CID 134768019
13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid
CID 171042638
8-[(Z)-docos-13-enoyl]oxyicosanoic acid
CID 134784254
7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134750724
7-[(Z)-octadec-9-enoyl]oxypentadecanoic acid
CID 134720726
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292

Frequently Asked Questions

What is the IUPAC name of octadec-16-en-4-yl octadecanoate?
The IUPAC name of octadec-16-en-4-yl octadecanoate (CID 57012323) is octadec-16-en-4-yl octadecanoate.
What is the SMILES notation for octadec-16-en-4-yl octadecanoate?
The canonical SMILES for octadec-16-en-4-yl octadecanoate is CC=CCCCCCCCCCCCC(CCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of octadec-16-en-4-yl octadecanoate?
The InChIKey is KTNKZQPBDKTVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O2/c1-4-7-9-11-13-15-17-19-20-21-23-25-27-29-31-34-36(37)38-35(32-6-3)33-30-28-26-24-22-18-16-14-12-10-8-5-2/h5,8,35H,4,6-7,9-34H2,1-3H3.
What are the key properties of octadec-16-en-4-yl octadecanoate?
octadec-16-en-4-yl octadecanoate has a molecular weight of 534.95 g/mol, XLogP of 12.83, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-16-en-4-yl octadecanoate is sourced from PubChem (CID 57012323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).