(E)-6-chlorooct-2-enoic acid

C8H13ClO2 — CID 101279339

IUPAC(E)-6-chlorooct-2-enoic acid
SMILESCCC(Cl)CC/C=C/C(=O)O
InChIInChI=1S/C8H13ClO2/c1-2-7(9)5-3-4-6-8(10)11/h4,6-7H,2-3,5H2,1H3,(H,10,11)/b6-4+
InChIKeyPYGQVMMITKFDID-GQCTYLIASA-N
MW176.64 g/mol
LogP2.42
Rot. Bonds5

About (E)-6-chlorooct-2-enoic acid

(E)-6-chlorooct-2-enoic acid (PubChem CID 101279339) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is (E)-6-chlorooct-2-enoic acid.

Molecular Properties

Compound Name(E)-6-chlorooct-2-enoic acid
PubChem CID101279339
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name(E)-6-chlorooct-2-enoic acid
SMILESCCC(Cl)CC/C=C/C(=O)O
InChIInChI=1S/C8H13ClO2/c1-2-7(9)5-3-4-6-8(10)11/h4,6-7H,2-3,5H2,1H3,(H,10,11)/b6-4+
InChIKeyPYGQVMMITKFDID-GQCTYLIASA-N
XLogP2.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-6-chlorooct-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-fluorooct-2-enoic acid
CID 175570193
(E)-hex-2-enoic acid
CID 5282707
docosakis(hex-2-enoic acid);phosphane
CID 174896095
15-chlorodocosa-2,13-dienoic acid
CID 173031119
(Z)-oct-2-enoic acid
CID 5282713
CID 158204021
CID 158204021
8-methyldeca-2,4-dienoic acid
CID 154133307
(E)-pent-2-enoic acid
CID 638122
iron;(E)-oct-2-enoic acid
CID 89456364
undec-2-enoic acid
CID 519180
undeca-2,8-dienoic acid
CID 86068100
(2E,6E,10E,14E,18E)-tricosa-2,6,10,14,18-pentaenoic acid
CID 21286858

Frequently Asked Questions

What is the IUPAC name of (E)-6-chlorooct-2-enoic acid?
The IUPAC name of (E)-6-chlorooct-2-enoic acid (CID 101279339) is (E)-6-chlorooct-2-enoic acid.
What is the SMILES notation for (E)-6-chlorooct-2-enoic acid?
The canonical SMILES for (E)-6-chlorooct-2-enoic acid is CCC(Cl)CC/C=C/C(=O)O.
What is the InChIKey of (E)-6-chlorooct-2-enoic acid?
The InChIKey is PYGQVMMITKFDID-GQCTYLIASA-N. The full InChI is InChI=1S/C8H13ClO2/c1-2-7(9)5-3-4-6-8(10)11/h4,6-7H,2-3,5H2,1H3,(H,10,11)/b6-4+.
What are the key properties of (E)-6-chlorooct-2-enoic acid?
(E)-6-chlorooct-2-enoic acid has a molecular weight of 176.64 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-chlorooct-2-enoic acid is sourced from PubChem (CID 101279339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).