(Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate

C35H64O3 — CID 157382791

IUPAC(Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate
SMILESCCCCCC/C=C\CCCCCCC/C=C/C(=O)OC.CCCCCC/C=C\CCCCCCCC=O
InChIInChI=1S/C19H34O2.C16H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h8-9,17-18H,3-7,10-16H2,1-2H3;7-8,16H,2-6,9-15H2,1H3/b9-8-,18-17+;8-7-
InChIKeyBLBUUHLYZGQDQZ-MFPHRQSJSA-N
MW532.89 g/mol
LogP11.42
Rot. Bonds27

About (Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate

(Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate (PubChem CID 157382791) has the molecular formula C35H64O3 and a molecular weight of 532.89 g/mol. Its IUPAC name is (Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate.

Molecular Properties

Compound Name(Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate
PubChem CID157382791
Molecular FormulaC35H64O3
Molecular Weight532.89 g/mol
Exact Mass532.49
IUPAC Name(Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate
SMILESCCCCCC/C=C\CCCCCCC/C=C/C(=O)OC.CCCCCC/C=C\CCCCCCCC=O
InChIInChI=1S/C19H34O2.C16H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h8-9,17-18H,3-7,10-16H2,1-2H3;7-8,16H,2-6,9-15H2,1H3/b9-8-,18-17+;8-7-
InChIKeyBLBUUHLYZGQDQZ-MFPHRQSJSA-N
XLogP11.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.89
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate?
The IUPAC name of (Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate (CID 157382791) is (Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate.
What is the SMILES notation for (Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate?
The canonical SMILES for (Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate is CCCCCC/C=C\CCCCCCC/C=C/C(=O)OC.CCCCCC/C=C\CCCCCCCC=O.
What is the InChIKey of (Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate?
The InChIKey is BLBUUHLYZGQDQZ-MFPHRQSJSA-N. The full InChI is InChI=1S/C19H34O2.C16H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h8-9,17-18H,3-7,10-16H2,1-2H3;7-8,16H,2-6,9-15H2,1H3/b9-8-,18-17+;8-7-.
What are the key properties of (Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate?
(Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate has a molecular weight of 532.89 g/mol, XLogP of 11.42, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-hexadec-9-enal;methyl (2E,11Z)-octadeca-2,11-dienoate is sourced from PubChem (CID 157382791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).