(3E)-2-chloro-3-(hydroxymethylidene)-6-methylcyclohexene-1-carbaldehyde

C9H11ClO2 — CID 18633803

IUPAC(3E)-2-chloro-3-(hydroxymethylidene)-6-methylcyclohexene-1-carbaldehyde
SMILESCC1CC/C(=C\O)C(Cl)=C1C=O
InChIInChI=1S/C9H11ClO2/c1-6-2-3-7(4-11)9(10)8(6)5-12/h4-6,11H,2-3H2,1H3/b7-4+
InChIKeyWWVQGVABUCLANC-QPJJXVBHSA-N
MW186.64 g/mol
LogP2.55
Rot. Bonds1

About (3E)-2-chloro-3-(hydroxymethylidene)-6-methylcyclohexene-1-carbaldehyde

(3E)-2-chloro-3-(hydroxymethylidene)-6-methylcyclohexene-1-carbaldehyde (PubChem CID 18633803) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is (3E)-2-chloro-3-(hydroxymethylidene)-6-methylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3E)-2-chloro-3-(hydroxymethylidene)-6-methylcyclohexene-1-carbaldehyde
PubChem CID18633803
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name(3E)-2-chloro-3-(hydroxymethylidene)-6-methylcyclohexene-1-carbaldehyde
SMILESCC1CC/C(=C\O)C(Cl)=C1C=O
InChIInChI=1S/C9H11ClO2/c1-6-2-3-7(4-11)9(10)8(6)5-12/h4-6,11H,2-3H2,1H3/b7-4+
InChIKeyWWVQGVABUCLANC-QPJJXVBHSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-chloro-3-(hydroxymethylidene)-6-methylcyclohexene-1-carbaldehyde?
The IUPAC name of (3E)-2-chloro-3-(hydroxymethylidene)-6-methylcyclohexene-1-carbaldehyde (CID 18633803) is (3E)-2-chloro-3-(hydroxymethylidene)-6-methylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (3E)-2-chloro-3-(hydroxymethylidene)-6-methylcyclohexene-1-carbaldehyde?
The canonical SMILES for (3E)-2-chloro-3-(hydroxymethylidene)-6-methylcyclohexene-1-carbaldehyde is CC1CC/C(=C\O)C(Cl)=C1C=O.
What is the InChIKey of (3E)-2-chloro-3-(hydroxymethylidene)-6-methylcyclohexene-1-carbaldehyde?
The InChIKey is WWVQGVABUCLANC-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-6-2-3-7(4-11)9(10)8(6)5-12/h4-6,11H,2-3H2,1H3/b7-4+.
What are the key properties of (3E)-2-chloro-3-(hydroxymethylidene)-6-methylcyclohexene-1-carbaldehyde?
(3E)-2-chloro-3-(hydroxymethylidene)-6-methylcyclohexene-1-carbaldehyde has a molecular weight of 186.64 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-chloro-3-(hydroxymethylidene)-6-methylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 18633803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).