(E)-8-chlorooctadec-9-enoic acid

C18H33ClO2 — CID 87265265

IUPAC(E)-8-chlorooctadec-9-enoic acid
SMILESCCCCCCCC/C=C/C(Cl)CCCCCCC(=O)O
InChIInChI=1S/C18H33ClO2/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h11,14,17H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+
InChIKeyYRYCJEYMLMQQQX-SDNWHVSQSA-N
MW316.91 g/mol
LogP6.33
Rot. Bonds15

About (E)-8-chlorooctadec-9-enoic acid

(E)-8-chlorooctadec-9-enoic acid (PubChem CID 87265265) has the molecular formula C18H33ClO2 and a molecular weight of 316.91 g/mol. Its IUPAC name is (E)-8-chlorooctadec-9-enoic acid.

Molecular Properties

Compound Name(E)-8-chlorooctadec-9-enoic acid
PubChem CID87265265
Molecular FormulaC18H33ClO2
Molecular Weight316.91 g/mol
Exact Mass316.22
IUPAC Name(E)-8-chlorooctadec-9-enoic acid
SMILESCCCCCCCC/C=C/C(Cl)CCCCCCC(=O)O
InChIInChI=1S/C18H33ClO2/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h11,14,17H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+
InChIKeyYRYCJEYMLMQQQX-SDNWHVSQSA-N
XLogP6.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.91
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-15-chlorodocos-13-enoic acid
CID 141253308
15-chlorodocosa-2,13-dienoic acid
CID 173031119
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
9-methylnonadec-10-enoic acid
CID 57288184
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
CID 162998890
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
(4E,12E)-14-hydroxyicosa-4,12-dienoic acid
CID 102068269
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
(E)-octadec-8-enoic acid
CID 5282758

Frequently Asked Questions

What is the IUPAC name of (E)-8-chlorooctadec-9-enoic acid?
The IUPAC name of (E)-8-chlorooctadec-9-enoic acid (CID 87265265) is (E)-8-chlorooctadec-9-enoic acid.
What is the SMILES notation for (E)-8-chlorooctadec-9-enoic acid?
The canonical SMILES for (E)-8-chlorooctadec-9-enoic acid is CCCCCCCC/C=C/C(Cl)CCCCCCC(=O)O.
What is the InChIKey of (E)-8-chlorooctadec-9-enoic acid?
The InChIKey is YRYCJEYMLMQQQX-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H33ClO2/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h11,14,17H,2-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+.
What are the key properties of (E)-8-chlorooctadec-9-enoic acid?
(E)-8-chlorooctadec-9-enoic acid has a molecular weight of 316.91 g/mol, XLogP of 6.33, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-chlorooctadec-9-enoic acid is sourced from PubChem (CID 87265265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).