(3E)-2-chloro-3-(hydroxymethylidene)-5-methylcyclohexene-1-carbaldehyde

C9H11ClO2 — CID 59188280

IUPAC(3E)-2-chloro-3-(hydroxymethylidene)-5-methylcyclohexene-1-carbaldehyde
SMILESCC1CC(C=O)=C(Cl)/C(=C/O)C1
InChIInChI=1S/C9H11ClO2/c1-6-2-7(4-11)9(10)8(3-6)5-12/h4-6,11H,2-3H2,1H3/b7-4+
InChIKeyMXQHGKRMAAGCTR-QPJJXVBHSA-N
MW186.64 g/mol
LogP2.55
Rot. Bonds1

About (3E)-2-chloro-3-(hydroxymethylidene)-5-methylcyclohexene-1-carbaldehyde

(3E)-2-chloro-3-(hydroxymethylidene)-5-methylcyclohexene-1-carbaldehyde (PubChem CID 59188280) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is (3E)-2-chloro-3-(hydroxymethylidene)-5-methylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3E)-2-chloro-3-(hydroxymethylidene)-5-methylcyclohexene-1-carbaldehyde
PubChem CID59188280
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name(3E)-2-chloro-3-(hydroxymethylidene)-5-methylcyclohexene-1-carbaldehyde
SMILESCC1CC(C=O)=C(Cl)/C(=C/O)C1
InChIInChI=1S/C9H11ClO2/c1-6-2-7(4-11)9(10)8(3-6)5-12/h4-6,11H,2-3H2,1H3/b7-4+
InChIKeyMXQHGKRMAAGCTR-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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Related Compounds

(3E)-2-chloro-3-(hydroxymethylene)cyclohexene-1-carbaldehyde
CID 10986754
2-Chloro-3-(hydroxymethylene)cyclohex-1-enecarbaldehyde
CID 10986752
2-Chloro-3-(hydroxymethylidene)cyclohex-1-ene-1-carbaldehyde
CID 71399995
5-Tert-butyl-2-chloro-3-hydroxymethylene-cyclohex-1-ene carbaldehyde
CID 12349128
(3E)-2-chloro-3-(hydroxymethylidene)-5-(trifluoromethyl)cyclohexene-1-carbaldehyde
CID 168799453
(3E,5S)-2-chloro-3-(hydroxymethylidene)-5-(trifluoromethyl)cyclohexene-1-carbaldehyde
CID 169718515
(3E)-2-chloro-3-(hydroxymethylidene)-6-methylcyclohexene-1-carbaldehyde
CID 18633803
(3Z)-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde;hydrochloride
CID 21901907
(3Z)-2-chloro-3-(hydroxymethylidene)-6-methylcyclohexene-1-carbaldehyde
CID 23042279
(3Z)-5-tert-butyl-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde
CID 23042280
(4E)-3-chloro-4-(hydroxymethylidene)bicyclo[3.2.1]oct-2-ene-2-carbaldehyde
CID 25232964
5-tert-Butyl-2-chloro-3-(hydroxymethylidene)cyclohex-1-ene-1-carbaldehyde
CID 57351475

Frequently Asked Questions

What is the IUPAC name of (3E)-2-chloro-3-(hydroxymethylidene)-5-methylcyclohexene-1-carbaldehyde?
The IUPAC name of (3E)-2-chloro-3-(hydroxymethylidene)-5-methylcyclohexene-1-carbaldehyde (CID 59188280) is (3E)-2-chloro-3-(hydroxymethylidene)-5-methylcyclohexene-1-carbaldehyde.
What is the SMILES notation for (3E)-2-chloro-3-(hydroxymethylidene)-5-methylcyclohexene-1-carbaldehyde?
The canonical SMILES for (3E)-2-chloro-3-(hydroxymethylidene)-5-methylcyclohexene-1-carbaldehyde is CC1CC(C=O)=C(Cl)/C(=C/O)C1.
What is the InChIKey of (3E)-2-chloro-3-(hydroxymethylidene)-5-methylcyclohexene-1-carbaldehyde?
The InChIKey is MXQHGKRMAAGCTR-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-6-2-7(4-11)9(10)8(3-6)5-12/h4-6,11H,2-3H2,1H3/b7-4+.
What are the key properties of (3E)-2-chloro-3-(hydroxymethylidene)-5-methylcyclohexene-1-carbaldehyde?
(3E)-2-chloro-3-(hydroxymethylidene)-5-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)-5-methylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 59188280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).