3-hydroxy-1-methyl-4-phenylcyclohexane-1-carbaldehyde

C14H18O2 — CID 174740650

IUPAC3-hydroxy-1-methyl-4-phenylcyclohexane-1-carbaldehyde
SMILESCC1(C=O)CCC(c2ccccc2)C(O)C1
InChIInChI=1S/C14H18O2/c1-14(10-15)8-7-12(13(16)9-14)11-5-3-2-4-6-11/h2-6,10,12-13,16H,7-9H2,1H3
InChIKeySQNNVSVSXUZNTP-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.52
Rot. Bonds2

About 3-hydroxy-1-methyl-4-phenylcyclohexane-1-carbaldehyde

3-hydroxy-1-methyl-4-phenylcyclohexane-1-carbaldehyde (PubChem CID 174740650) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-4-phenylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-1-methyl-4-phenylcyclohexane-1-carbaldehyde
PubChem CID174740650
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-hydroxy-1-methyl-4-phenylcyclohexane-1-carbaldehyde
SMILESCC1(C=O)CCC(c2ccccc2)C(O)C1
InChIInChI=1S/C14H18O2/c1-14(10-15)8-7-12(13(16)9-14)11-5-3-2-4-6-11/h2-6,10,12-13,16H,7-9H2,1H3
InChIKeySQNNVSVSXUZNTP-UHFFFAOYSA-N
XLogP2.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,6S)-3,6-diphenylcyclohexane-1,2-diol
CID 98598015
(1R,2R,3S,6S)-3,6-diphenylcyclohexane-1,2-diol
CID 124792855
trans-(1S,2S)-4,4-difluoro-2-phenylcyclohexane-1-carboxylic acid
CID 155163175
(4-methoxy-2,4-dimethylcyclohexyl)benzene
CID 175510326
[2-(3-chloro-1-methylcyclopentyl)cyclopropyl]benzene
CID 116540499
(1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid
CID 170898169
cis-(1S,2S)-1-methyl-2-phenylcyclobutane-1-carboxylic acid
CID 99992019
[(1R,2S)-2-methyl-2-(2-methylprop-1-enyl)cyclopropyl]benzene
CID 155932132
cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156900270
diphenylmethanone;2-phenylcyclohexan-1-ol;propanal
CID 175312849
cis-dimethyl (3S,4S)-3-(hydroxymethyl)-4-phenylcyclohexane-1,1-dicarboxylate
CID 102084735
cis-(1S,2S)-2-phenylcyclohexan-1-amine;trans-(1R,2S)-2-phenylcyclohexan-1-ol
CID 158450943

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-4-phenylcyclohexane-1-carbaldehyde?
The IUPAC name of 3-hydroxy-1-methyl-4-phenylcyclohexane-1-carbaldehyde (CID 174740650) is 3-hydroxy-1-methyl-4-phenylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 3-hydroxy-1-methyl-4-phenylcyclohexane-1-carbaldehyde?
The canonical SMILES for 3-hydroxy-1-methyl-4-phenylcyclohexane-1-carbaldehyde is CC1(C=O)CCC(c2ccccc2)C(O)C1.
What is the InChIKey of 3-hydroxy-1-methyl-4-phenylcyclohexane-1-carbaldehyde?
The InChIKey is SQNNVSVSXUZNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(10-15)8-7-12(13(16)9-14)11-5-3-2-4-6-11/h2-6,10,12-13,16H,7-9H2,1H3.
What are the key properties of 3-hydroxy-1-methyl-4-phenylcyclohexane-1-carbaldehyde?
3-hydroxy-1-methyl-4-phenylcyclohexane-1-carbaldehyde has a molecular weight of 218.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methyl-4-phenylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 174740650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).