2-chloro-4-(methoxymethyl)-4-methylcyclohexene-1-carbaldehyde

C10H15ClO2 — CID 87279539

IUPAC2-chloro-4-(methoxymethyl)-4-methylcyclohexene-1-carbaldehyde
SMILESCOCC1(C)CCC(C=O)=C(Cl)C1
InChIInChI=1S/C10H15ClO2/c1-10(7-13-2)4-3-8(6-12)9(11)5-10/h6H,3-5,7H2,1-2H3
InChIKeyXASIVVTYFANDLN-UHFFFAOYSA-N
MW202.68 g/mol
LogP2.51
Rot. Bonds3

About 2-chloro-4-(methoxymethyl)-4-methylcyclohexene-1-carbaldehyde

2-chloro-4-(methoxymethyl)-4-methylcyclohexene-1-carbaldehyde (PubChem CID 87279539) has the molecular formula C10H15ClO2 and a molecular weight of 202.68 g/mol. Its IUPAC name is 2-chloro-4-(methoxymethyl)-4-methylcyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2-chloro-4-(methoxymethyl)-4-methylcyclohexene-1-carbaldehyde
PubChem CID87279539
Molecular FormulaC10H15ClO2
Molecular Weight202.68 g/mol
Exact Mass202.08
IUPAC Name2-chloro-4-(methoxymethyl)-4-methylcyclohexene-1-carbaldehyde
SMILESCOCC1(C)CCC(C=O)=C(Cl)C1
InChIInChI=1S/C10H15ClO2/c1-10(7-13-2)4-3-8(6-12)9(11)5-10/h6H,3-5,7H2,1-2H3
InChIKeyXASIVVTYFANDLN-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(methoxymethyl)-4-methylcyclohexene-1-carbaldehyde?
The IUPAC name of 2-chloro-4-(methoxymethyl)-4-methylcyclohexene-1-carbaldehyde (CID 87279539) is 2-chloro-4-(methoxymethyl)-4-methylcyclohexene-1-carbaldehyde.
What is the SMILES notation for 2-chloro-4-(methoxymethyl)-4-methylcyclohexene-1-carbaldehyde?
The canonical SMILES for 2-chloro-4-(methoxymethyl)-4-methylcyclohexene-1-carbaldehyde is COCC1(C)CCC(C=O)=C(Cl)C1.
What is the InChIKey of 2-chloro-4-(methoxymethyl)-4-methylcyclohexene-1-carbaldehyde?
The InChIKey is XASIVVTYFANDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO2/c1-10(7-13-2)4-3-8(6-12)9(11)5-10/h6H,3-5,7H2,1-2H3.
What are the key properties of 2-chloro-4-(methoxymethyl)-4-methylcyclohexene-1-carbaldehyde?
2-chloro-4-(methoxymethyl)-4-methylcyclohexene-1-carbaldehyde has a molecular weight of 202.68 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(methoxymethyl)-4-methylcyclohexene-1-carbaldehyde is sourced from PubChem (CID 87279539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).