3-methyl-4-(3,3,5-trimethylcyclohexyl)oxybenzaldehyde

C17H24O2 — CID 79118883

IUPAC3-methyl-4-(3,3,5-trimethylcyclohexyl)oxybenzaldehyde
SMILESCc1cc(C=O)ccc1OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C17H24O2/c1-12-7-15(10-17(3,4)9-12)19-16-6-5-14(11-18)8-13(16)2/h5-6,8,11-12,15H,7,9-10H2,1-4H3
InChIKeyRGPDAKNQUWDUJM-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.40
Rot. Bonds3

About 3-methyl-4-(3,3,5-trimethylcyclohexyl)oxybenzaldehyde

3-methyl-4-(3,3,5-trimethylcyclohexyl)oxybenzaldehyde (PubChem CID 79118883) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-methyl-4-(3,3,5-trimethylcyclohexyl)oxybenzaldehyde.

Molecular Properties

Compound Name3-methyl-4-(3,3,5-trimethylcyclohexyl)oxybenzaldehyde
PubChem CID79118883
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name3-methyl-4-(3,3,5-trimethylcyclohexyl)oxybenzaldehyde
SMILESCc1cc(C=O)ccc1OC1CC(C)CC(C)(C)C1
InChIInChI=1S/C17H24O2/c1-12-7-15(10-17(3,4)9-12)19-16-6-5-14(11-18)8-13(16)2/h5-6,8,11-12,15H,7,9-10H2,1-4H3
InChIKeyRGPDAKNQUWDUJM-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.40
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 3-methyl-4-(3,3,5-trimethylcyclohexyl)oxybenzaldehyde?
The IUPAC name of 3-methyl-4-(3,3,5-trimethylcyclohexyl)oxybenzaldehyde (CID 79118883) is 3-methyl-4-(3,3,5-trimethylcyclohexyl)oxybenzaldehyde.
What is the SMILES notation for 3-methyl-4-(3,3,5-trimethylcyclohexyl)oxybenzaldehyde?
The canonical SMILES for 3-methyl-4-(3,3,5-trimethylcyclohexyl)oxybenzaldehyde is Cc1cc(C=O)ccc1OC1CC(C)CC(C)(C)C1.
What is the InChIKey of 3-methyl-4-(3,3,5-trimethylcyclohexyl)oxybenzaldehyde?
The InChIKey is RGPDAKNQUWDUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-12-7-15(10-17(3,4)9-12)19-16-6-5-14(11-18)8-13(16)2/h5-6,8,11-12,15H,7,9-10H2,1-4H3.
What are the key properties of 3-methyl-4-(3,3,5-trimethylcyclohexyl)oxybenzaldehyde?
3-methyl-4-(3,3,5-trimethylcyclohexyl)oxybenzaldehyde has a molecular weight of 260.38 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3,3,5-trimethylcyclohexyl)oxybenzaldehyde is sourced from PubChem (CID 79118883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).