(E)-hexadec-9-enoyl chloride

C16H29ClO — CID 6272807

IUPAC(E)-hexadec-9-enoyl chloride
SMILESCCCCCC/C=C/CCCCCCCC(=O)Cl
InChIInChI=1S/C16H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3/b8-7+
InChIKeyVZQFJZYVQNXVRY-BQYQJAHWSA-N
MW272.86 g/mol
LogP6.01
Rot. Bonds13

About (E)-hexadec-9-enoyl chloride

(E)-hexadec-9-enoyl chloride (PubChem CID 6272807) has the molecular formula C16H29ClO and a molecular weight of 272.86 g/mol. Its IUPAC name is (E)-hexadec-9-enoyl chloride.

Molecular Properties

Compound Name(E)-hexadec-9-enoyl chloride
PubChem CID6272807
Molecular FormulaC16H29ClO
Molecular Weight272.86 g/mol
Exact Mass272.19
IUPAC Name(E)-hexadec-9-enoyl chloride
SMILESCCCCCC/C=C/CCCCCCCC(=O)Cl
InChIInChI=1S/C16H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3/b8-7+
InChIKeyVZQFJZYVQNXVRY-BQYQJAHWSA-N
XLogP6.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.86
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

hexadec-9-enoyl chloride
CID 5109845
(Z)-octadec-6-enoyl chloride
CID 87496565
(Z)-heptadec-10-enoyl chloride
CID 14430044
(Z)-octadec-9-enoyl chloride;dihydrochloride
CID 141041572
(11Z,14Z)-icosa-11,14-dienoyl chloride
CID 124636194
(5E,8E,11E)-icosa-5,8,11-trienoyl chloride
CID 90092049
(Z)-octadec-9-enoyl chloride;pyridine
CID 159292084
(Z)-octadec-9-enoyl chloride;toluene
CID 175284175
(E)-triacont-15-ene-8,23-dione
CID 11849500
sodium;bis(dodecanoyl chloride);hydride
CID 175516799
docos-13-enoic acid
CID 173024393
nonacos-6-enoic acid
CID 169277319

Frequently Asked Questions

What is the IUPAC name of (E)-hexadec-9-enoyl chloride?
The IUPAC name of (E)-hexadec-9-enoyl chloride (CID 6272807) is (E)-hexadec-9-enoyl chloride.
What is the SMILES notation for (E)-hexadec-9-enoyl chloride?
The canonical SMILES for (E)-hexadec-9-enoyl chloride is CCCCCC/C=C/CCCCCCCC(=O)Cl.
What is the InChIKey of (E)-hexadec-9-enoyl chloride?
The InChIKey is VZQFJZYVQNXVRY-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3/b8-7+.
What are the key properties of (E)-hexadec-9-enoyl chloride?
(E)-hexadec-9-enoyl chloride has a molecular weight of 272.86 g/mol, XLogP of 6.01, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-hexadec-9-enoyl chloride is sourced from PubChem (CID 6272807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).