6-chloro-6-methylocta-2,7-dienoic acid

C9H13ClO2 — CID 57156120

IUPAC6-chloro-6-methylocta-2,7-dienoic acid
SMILESC=CC(C)(Cl)CCC=CC(=O)O
InChIInChI=1S/C9H13ClO2/c1-3-9(2,10)7-5-4-6-8(11)12/h3-4,6H,1,5,7H2,2H3,(H,11,12)
InChIKeyPOZCZYFECYUGLG-UHFFFAOYSA-N
MW188.65 g/mol
LogP2.59
Rot. Bonds5

About 6-chloro-6-methylocta-2,7-dienoic acid

6-chloro-6-methylocta-2,7-dienoic acid (PubChem CID 57156120) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is 6-chloro-6-methylocta-2,7-dienoic acid.

Molecular Properties

Compound Name6-chloro-6-methylocta-2,7-dienoic acid
PubChem CID57156120
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name6-chloro-6-methylocta-2,7-dienoic acid
SMILESC=CC(C)(Cl)CCC=CC(=O)O
InChIInChI=1S/C9H13ClO2/c1-3-9(2,10)7-5-4-6-8(11)12/h3-4,6H,1,5,7H2,2H3,(H,11,12)
InChIKeyPOZCZYFECYUGLG-UHFFFAOYSA-N
XLogP2.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 6-chloro-6-methylocta-2,7-dienoic acid?
The IUPAC name of 6-chloro-6-methylocta-2,7-dienoic acid (CID 57156120) is 6-chloro-6-methylocta-2,7-dienoic acid.
What is the SMILES notation for 6-chloro-6-methylocta-2,7-dienoic acid?
The canonical SMILES for 6-chloro-6-methylocta-2,7-dienoic acid is C=CC(C)(Cl)CCC=CC(=O)O.
What is the InChIKey of 6-chloro-6-methylocta-2,7-dienoic acid?
The InChIKey is POZCZYFECYUGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-3-9(2,10)7-5-4-6-8(11)12/h3-4,6H,1,5,7H2,2H3,(H,11,12).
What are the key properties of 6-chloro-6-methylocta-2,7-dienoic acid?
6-chloro-6-methylocta-2,7-dienoic acid has a molecular weight of 188.65 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6-methylocta-2,7-dienoic acid is sourced from PubChem (CID 57156120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).