2-hydroxybenzoic acid;3,3,5-trimethylcyclohexane-1-carbaldehyde

C17H24O4 — CID 87453061

IUPAC2-hydroxybenzoic acid;3,3,5-trimethylcyclohexane-1-carbaldehyde
SMILESCC1CC(C=O)CC(C)(C)C1.O=C(O)c1ccccc1O
InChIInChI=1S/C10H18O.C7H6O3/c1-8-4-9(7-11)6-10(2,3)5-8;8-6-4-2-1-3-5(6)7(9)10/h7-9H,4-6H2,1-3H3;1-4,8H,(H,9,10)
InChIKeyVCINNWCAQIFNAD-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.74
Rot. Bonds2

About 2-hydroxybenzoic acid;3,3,5-trimethylcyclohexane-1-carbaldehyde

2-hydroxybenzoic acid;3,3,5-trimethylcyclohexane-1-carbaldehyde (PubChem CID 87453061) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-hydroxybenzoic acid;3,3,5-trimethylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name2-hydroxybenzoic acid;3,3,5-trimethylcyclohexane-1-carbaldehyde
PubChem CID87453061
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name2-hydroxybenzoic acid;3,3,5-trimethylcyclohexane-1-carbaldehyde
SMILESCC1CC(C=O)CC(C)(C)C1.O=C(O)c1ccccc1O
InChIInChI=1S/C10H18O.C7H6O3/c1-8-4-9(7-11)6-10(2,3)5-8;8-6-4-2-1-3-5(6)7(9)10/h7-9H,4-6H2,1-3H3;1-4,8H,(H,9,10)
InChIKeyVCINNWCAQIFNAD-UHFFFAOYSA-N
XLogP3.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxybenzoic acid;3,3,5-trimethylcyclohexane-1-carbaldehyde?
The IUPAC name of 2-hydroxybenzoic acid;3,3,5-trimethylcyclohexane-1-carbaldehyde (CID 87453061) is 2-hydroxybenzoic acid;3,3,5-trimethylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 2-hydroxybenzoic acid;3,3,5-trimethylcyclohexane-1-carbaldehyde?
The canonical SMILES for 2-hydroxybenzoic acid;3,3,5-trimethylcyclohexane-1-carbaldehyde is CC1CC(C=O)CC(C)(C)C1.O=C(O)c1ccccc1O.
What is the InChIKey of 2-hydroxybenzoic acid;3,3,5-trimethylcyclohexane-1-carbaldehyde?
The InChIKey is VCINNWCAQIFNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C7H6O3/c1-8-4-9(7-11)6-10(2,3)5-8;8-6-4-2-1-3-5(6)7(9)10/h7-9H,4-6H2,1-3H3;1-4,8H,(H,9,10).
What are the key properties of 2-hydroxybenzoic acid;3,3,5-trimethylcyclohexane-1-carbaldehyde?
2-hydroxybenzoic acid;3,3,5-trimethylcyclohexane-1-carbaldehyde has a molecular weight of 292.38 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybenzoic acid;3,3,5-trimethylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 87453061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).