5-chloro-5-methylcyclohexa-1,3-dien-1-ol

C7H9ClO — CID 66683393

IUPAC5-chloro-5-methylcyclohexa-1,3-dien-1-ol
SMILESCC1(Cl)C=CC=C(O)C1
InChIInChI=1S/C7H9ClO/c1-7(8)4-2-3-6(9)5-7/h2-4,9H,5H2,1H3
InChIKeyYUFUKTMJONLDDK-UHFFFAOYSA-N
MW144.60 g/mol
LogP2.39
Rot. Bonds

About 5-chloro-5-methylcyclohexa-1,3-dien-1-ol

5-chloro-5-methylcyclohexa-1,3-dien-1-ol (PubChem CID 66683393) has the molecular formula C7H9ClO and a molecular weight of 144.60 g/mol. Its IUPAC name is 5-chloro-5-methylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name5-chloro-5-methylcyclohexa-1,3-dien-1-ol
PubChem CID66683393
Molecular FormulaC7H9ClO
Molecular Weight144.60 g/mol
Exact Mass144.03
IUPAC Name5-chloro-5-methylcyclohexa-1,3-dien-1-ol
SMILESCC1(Cl)C=CC=C(O)C1
InChIInChI=1S/C7H9ClO/c1-7(8)4-2-3-6(9)5-7/h2-4,9H,5H2,1H3
InChIKeyYUFUKTMJONLDDK-UHFFFAOYSA-N
XLogP2.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-methylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 5-chloro-5-methylcyclohexa-1,3-dien-1-ol (CID 66683393) is 5-chloro-5-methylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 5-chloro-5-methylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 5-chloro-5-methylcyclohexa-1,3-dien-1-ol is CC1(Cl)C=CC=C(O)C1.
What is the InChIKey of 5-chloro-5-methylcyclohexa-1,3-dien-1-ol?
The InChIKey is YUFUKTMJONLDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClO/c1-7(8)4-2-3-6(9)5-7/h2-4,9H,5H2,1H3.
What are the key properties of 5-chloro-5-methylcyclohexa-1,3-dien-1-ol?
5-chloro-5-methylcyclohexa-1,3-dien-1-ol has a molecular weight of 144.60 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-methylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 66683393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).