2-chloro-3-hydroxy-4-methylidenecyclohexane-1-carbaldehyde

C8H11ClO2 — CID 169004796

IUPAC2-chloro-3-hydroxy-4-methylidenecyclohexane-1-carbaldehyde
SMILESC=C1CCC(C=O)C(Cl)C1O
InChIInChI=1S/C8H11ClO2/c1-5-2-3-6(4-10)7(9)8(5)11/h4,6-8,11H,1-3H2
InChIKeyDSQNOHNXJWBVLL-UHFFFAOYSA-N
MW174.63 g/mol
LogP1.12
Rot. Bonds1

About 2-chloro-3-hydroxy-4-methylidenecyclohexane-1-carbaldehyde

2-chloro-3-hydroxy-4-methylidenecyclohexane-1-carbaldehyde (PubChem CID 169004796) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 2-chloro-3-hydroxy-4-methylidenecyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name2-chloro-3-hydroxy-4-methylidenecyclohexane-1-carbaldehyde
PubChem CID169004796
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name2-chloro-3-hydroxy-4-methylidenecyclohexane-1-carbaldehyde
SMILESC=C1CCC(C=O)C(Cl)C1O
InChIInChI=1S/C8H11ClO2/c1-5-2-3-6(4-10)7(9)8(5)11/h4,6-8,11H,1-3H2
InChIKeyDSQNOHNXJWBVLL-UHFFFAOYSA-N
XLogP1.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-hydroxy-4-methylidenecyclohexane-1-carbaldehyde?
The IUPAC name of 2-chloro-3-hydroxy-4-methylidenecyclohexane-1-carbaldehyde (CID 169004796) is 2-chloro-3-hydroxy-4-methylidenecyclohexane-1-carbaldehyde.
What is the SMILES notation for 2-chloro-3-hydroxy-4-methylidenecyclohexane-1-carbaldehyde?
The canonical SMILES for 2-chloro-3-hydroxy-4-methylidenecyclohexane-1-carbaldehyde is C=C1CCC(C=O)C(Cl)C1O.
What is the InChIKey of 2-chloro-3-hydroxy-4-methylidenecyclohexane-1-carbaldehyde?
The InChIKey is DSQNOHNXJWBVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-5-2-3-6(4-10)7(9)8(5)11/h4,6-8,11H,1-3H2.
What are the key properties of 2-chloro-3-hydroxy-4-methylidenecyclohexane-1-carbaldehyde?
2-chloro-3-hydroxy-4-methylidenecyclohexane-1-carbaldehyde has a molecular weight of 174.63 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-hydroxy-4-methylidenecyclohexane-1-carbaldehyde is sourced from PubChem (CID 169004796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).