4-(4-methoxy-3-methylphenyl)-3-methylcyclohexane-1-carbaldehyde

C16H22O2 — CID 135329507

IUPAC4-(4-methoxy-3-methylphenyl)-3-methylcyclohexane-1-carbaldehyde
SMILESCOc1ccc(C2CCC(C=O)CC2C)cc1C
InChIInChI=1S/C16H22O2/c1-11-8-13(10-17)4-6-15(11)14-5-7-16(18-3)12(2)9-14/h5,7,9-11,13,15H,4,6,8H2,1-3H3
InChIKeyOETBHRKQCNKWMI-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.72
Rot. Bonds3

About 4-(4-methoxy-3-methylphenyl)-3-methylcyclohexane-1-carbaldehyde

4-(4-methoxy-3-methylphenyl)-3-methylcyclohexane-1-carbaldehyde (PubChem CID 135329507) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-(4-methoxy-3-methylphenyl)-3-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-(4-methoxy-3-methylphenyl)-3-methylcyclohexane-1-carbaldehyde
PubChem CID135329507
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name4-(4-methoxy-3-methylphenyl)-3-methylcyclohexane-1-carbaldehyde
SMILESCOc1ccc(C2CCC(C=O)CC2C)cc1C
InChIInChI=1S/C16H22O2/c1-11-8-13(10-17)4-6-15(11)14-5-7-16(18-3)12(2)9-14/h5,7,9-11,13,15H,4,6,8H2,1-3H3
InChIKeyOETBHRKQCNKWMI-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.72
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 4-(4-methoxy-3-methylphenyl)-3-methylcyclohexane-1-carbaldehyde?
The IUPAC name of 4-(4-methoxy-3-methylphenyl)-3-methylcyclohexane-1-carbaldehyde (CID 135329507) is 4-(4-methoxy-3-methylphenyl)-3-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-(4-methoxy-3-methylphenyl)-3-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for 4-(4-methoxy-3-methylphenyl)-3-methylcyclohexane-1-carbaldehyde is COc1ccc(C2CCC(C=O)CC2C)cc1C.
What is the InChIKey of 4-(4-methoxy-3-methylphenyl)-3-methylcyclohexane-1-carbaldehyde?
The InChIKey is OETBHRKQCNKWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-11-8-13(10-17)4-6-15(11)14-5-7-16(18-3)12(2)9-14/h5,7,9-11,13,15H,4,6,8H2,1-3H3.
What are the key properties of 4-(4-methoxy-3-methylphenyl)-3-methylcyclohexane-1-carbaldehyde?
4-(4-methoxy-3-methylphenyl)-3-methylcyclohexane-1-carbaldehyde has a molecular weight of 246.35 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-methylphenyl)-3-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 135329507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).