(3E)-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde

C8H9ClO2 — CID 10986754

IUPAC(3E)-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde
SMILESO=CC1=C(Cl)/C(=C/O)CCC1
InChIInChI=1S/C8H9ClO2/c9-8-6(4-10)2-1-3-7(8)5-11/h4-5,10H,1-3H2/b6-4+
InChIKeyJWUQFQYYMGMPKE-GQCTYLIASA-N
MW172.61 g/mol
LogP2.30
Rot. Bonds1

About (3E)-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde

(3E)-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde (PubChem CID 10986754) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is (3E)-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name(3E)-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde
PubChem CID10986754
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name(3E)-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde
SMILESO=CC1=C(Cl)/C(=C/O)CCC1
InChIInChI=1S/C8H9ClO2/c9-8-6(4-10)2-1-3-7(8)5-11/h4-5,10H,1-3H2/b6-4+
InChIKeyJWUQFQYYMGMPKE-GQCTYLIASA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 52.30
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

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)cyclopentene-1-carbaldehyde
CID 15250429
(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)-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde
CID 18459084
(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
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)cyclohexene-1-carbaldehyde?
The IUPAC name of (3E)-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde (CID 10986754) is (3E)-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde.
What is the SMILES notation for (3E)-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde?
The canonical SMILES for (3E)-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde is O=CC1=C(Cl)/C(=C/O)CCC1.
What is the InChIKey of (3E)-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde?
The InChIKey is JWUQFQYYMGMPKE-GQCTYLIASA-N. The full InChI is InChI=1S/C8H9ClO2/c9-8-6(4-10)2-1-3-7(8)5-11/h4-5,10H,1-3H2/b6-4+.
What are the key properties of (3E)-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde?
(3E)-2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde has a molecular weight of 172.61 g/mol, XLogP of 2.30, 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)cyclohexene-1-carbaldehyde is sourced from PubChem (CID 10986754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).