1-[(E)-3-chloroprop-2-enyl]-2-methylcyclohexane-1-carbaldehyde

C11H17ClO — CID 131237182

IUPAC1-[(E)-3-chloroprop-2-enyl]-2-methylcyclohexane-1-carbaldehyde
SMILESCC1CCCCC1(C=O)C/C=C/Cl
InChIInChI=1S/C11H17ClO/c1-10-5-2-3-6-11(10,9-13)7-4-8-12/h4,8-10H,2-3,5-7H2,1H3/b8-4+
InChIKeyDSMVETFFUQCFGV-XBXARRHUSA-N
MW200.71 g/mol
LogP3.52
Rot. Bonds3

About 1-[(E)-3-chloroprop-2-enyl]-2-methylcyclohexane-1-carbaldehyde

1-[(E)-3-chloroprop-2-enyl]-2-methylcyclohexane-1-carbaldehyde (PubChem CID 131237182) has the molecular formula C11H17ClO and a molecular weight of 200.71 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-2-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-2-methylcyclohexane-1-carbaldehyde
PubChem CID131237182
Molecular FormulaC11H17ClO
Molecular Weight200.71 g/mol
Exact Mass200.10
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-2-methylcyclohexane-1-carbaldehyde
SMILESCC1CCCCC1(C=O)C/C=C/Cl
InChIInChI=1S/C11H17ClO/c1-10-5-2-3-6-11(10,9-13)7-4-8-12/h4,8-10H,2-3,5-7H2,1H3/b8-4+
InChIKeyDSMVETFFUQCFGV-XBXARRHUSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.71
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-2-methylcyclohexane-1-carbaldehyde?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-2-methylcyclohexane-1-carbaldehyde (CID 131237182) is 1-[(E)-3-chloroprop-2-enyl]-2-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-2-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-2-methylcyclohexane-1-carbaldehyde is CC1CCCCC1(C=O)C/C=C/Cl.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-2-methylcyclohexane-1-carbaldehyde?
The InChIKey is DSMVETFFUQCFGV-XBXARRHUSA-N. The full InChI is InChI=1S/C11H17ClO/c1-10-5-2-3-6-11(10,9-13)7-4-8-12/h4,8-10H,2-3,5-7H2,1H3/b8-4+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-2-methylcyclohexane-1-carbaldehyde?
1-[(E)-3-chloroprop-2-enyl]-2-methylcyclohexane-1-carbaldehyde has a molecular weight of 200.71 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]-2-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 131237182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).