1-(chloromethyl)-3-ethylcyclohexane-1-carbaldehyde

C10H17ClO — CID 131189795

IUPAC1-(chloromethyl)-3-ethylcyclohexane-1-carbaldehyde
SMILESCCC1CCCC(C=O)(CCl)C1
InChIInChI=1S/C10H17ClO/c1-2-9-4-3-5-10(6-9,7-11)8-12/h8-9H,2-7H2,1H3
InChIKeyYPKWVSZKBKVJMV-UHFFFAOYSA-N
MW188.70 g/mol
LogP3.01
Rot. Bonds3

About 1-(chloromethyl)-3-ethylcyclohexane-1-carbaldehyde

1-(chloromethyl)-3-ethylcyclohexane-1-carbaldehyde (PubChem CID 131189795) has the molecular formula C10H17ClO and a molecular weight of 188.70 g/mol. Its IUPAC name is 1-(chloromethyl)-3-ethylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-(chloromethyl)-3-ethylcyclohexane-1-carbaldehyde
PubChem CID131189795
Molecular FormulaC10H17ClO
Molecular Weight188.70 g/mol
Exact Mass188.10
IUPAC Name1-(chloromethyl)-3-ethylcyclohexane-1-carbaldehyde
SMILESCCC1CCCC(C=O)(CCl)C1
InChIInChI=1S/C10H17ClO/c1-2-9-4-3-5-10(6-9,7-11)8-12/h8-9H,2-7H2,1H3
InChIKeyYPKWVSZKBKVJMV-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.70
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-ethylcyclohexane-1-carbaldehyde?
The IUPAC name of 1-(chloromethyl)-3-ethylcyclohexane-1-carbaldehyde (CID 131189795) is 1-(chloromethyl)-3-ethylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-(chloromethyl)-3-ethylcyclohexane-1-carbaldehyde?
The canonical SMILES for 1-(chloromethyl)-3-ethylcyclohexane-1-carbaldehyde is CCC1CCCC(C=O)(CCl)C1.
What is the InChIKey of 1-(chloromethyl)-3-ethylcyclohexane-1-carbaldehyde?
The InChIKey is YPKWVSZKBKVJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO/c1-2-9-4-3-5-10(6-9,7-11)8-12/h8-9H,2-7H2,1H3.
What are the key properties of 1-(chloromethyl)-3-ethylcyclohexane-1-carbaldehyde?
1-(chloromethyl)-3-ethylcyclohexane-1-carbaldehyde has a molecular weight of 188.70 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-ethylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 131189795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).