1-[(4S)-3,4-dichloro-4-methylcyclohex-2-en-1-yl]pentan-2-ol

C12H20Cl2O — CID 71163771

IUPAC1-[(4S)-3,4-dichloro-4-methylcyclohex-2-en-1-yl]pentan-2-ol
SMILESCCCC(O)CC1C=C(Cl)[C@@](C)(Cl)CC1
InChIInChI=1S/C12H20Cl2O/c1-3-4-10(15)7-9-5-6-12(2,14)11(13)8-9/h8-10,15H,3-7H2,1-2H3/t9?,10?,12-/m0/s1
InChIKeyMFOPVDNQYNTIHN-CBINBANVSA-N
MW251.20 g/mol
LogP4.07
Rot. Bonds4

About 1-[(4S)-3,4-dichloro-4-methylcyclohex-2-en-1-yl]pentan-2-ol

1-[(4S)-3,4-dichloro-4-methylcyclohex-2-en-1-yl]pentan-2-ol (PubChem CID 71163771) has the molecular formula C12H20Cl2O and a molecular weight of 251.20 g/mol. Its IUPAC name is 1-[(4S)-3,4-dichloro-4-methylcyclohex-2-en-1-yl]pentan-2-ol.

Molecular Properties

Compound Name1-[(4S)-3,4-dichloro-4-methylcyclohex-2-en-1-yl]pentan-2-ol
PubChem CID71163771
Molecular FormulaC12H20Cl2O
Molecular Weight251.20 g/mol
Exact Mass250.09
IUPAC Name1-[(4S)-3,4-dichloro-4-methylcyclohex-2-en-1-yl]pentan-2-ol
SMILESCCCC(O)CC1C=C(Cl)[C@@](C)(Cl)CC1
InChIInChI=1S/C12H20Cl2O/c1-3-4-10(15)7-9-5-6-12(2,14)11(13)8-9/h8-10,15H,3-7H2,1-2H3/t9?,10?,12-/m0/s1
InChIKeyMFOPVDNQYNTIHN-CBINBANVSA-N
XLogP4.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(4S)-3,4-dichloro-4-methylcyclohex-2-en-1-yl]pentan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,4-dichloro-4-methylcyclohex-2-en-1-yl]pentan-2-ol?
The IUPAC name of 1-[(4S)-3,4-dichloro-4-methylcyclohex-2-en-1-yl]pentan-2-ol (CID 71163771) is 1-[(4S)-3,4-dichloro-4-methylcyclohex-2-en-1-yl]pentan-2-ol.
What is the SMILES notation for 1-[(4S)-3,4-dichloro-4-methylcyclohex-2-en-1-yl]pentan-2-ol?
The canonical SMILES for 1-[(4S)-3,4-dichloro-4-methylcyclohex-2-en-1-yl]pentan-2-ol is CCCC(O)CC1C=C(Cl)[C@@](C)(Cl)CC1.
What is the InChIKey of 1-[(4S)-3,4-dichloro-4-methylcyclohex-2-en-1-yl]pentan-2-ol?
The InChIKey is MFOPVDNQYNTIHN-CBINBANVSA-N. The full InChI is InChI=1S/C12H20Cl2O/c1-3-4-10(15)7-9-5-6-12(2,14)11(13)8-9/h8-10,15H,3-7H2,1-2H3/t9?,10?,12-/m0/s1.
What are the key properties of 1-[(4S)-3,4-dichloro-4-methylcyclohex-2-en-1-yl]pentan-2-ol?
1-[(4S)-3,4-dichloro-4-methylcyclohex-2-en-1-yl]pentan-2-ol has a molecular weight of 251.20 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,4-dichloro-4-methylcyclohex-2-en-1-yl]pentan-2-ol is sourced from PubChem (CID 71163771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).