(1S)-3-phenylcyclohexane-1-carbaldehyde

C13H16O — CID 57073826

IUPAC(1S)-3-phenylcyclohexane-1-carbaldehyde
SMILESO=C[C@H]1CCCC(c2ccccc2)C1
InChIInChI=1S/C13H16O/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-3,6-7,10-11,13H,4-5,8-9H2/t11-,13?/m0/s1
InChIKeyMTCVTKTXZNKYAE-AMGKYWFPSA-N
MW188.27 g/mol
LogP3.16
Rot. Bonds2

About (1S)-3-phenylcyclohexane-1-carbaldehyde

(1S)-3-phenylcyclohexane-1-carbaldehyde (PubChem CID 57073826) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (1S)-3-phenylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(1S)-3-phenylcyclohexane-1-carbaldehyde
PubChem CID57073826
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(1S)-3-phenylcyclohexane-1-carbaldehyde
SMILESO=C[C@H]1CCCC(c2ccccc2)C1
InChIInChI=1S/C13H16O/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-3,6-7,10-11,13H,4-5,8-9H2/t11-,13?/m0/s1
InChIKeyMTCVTKTXZNKYAE-AMGKYWFPSA-N
XLogP3.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-phenylcyclobutane-1-carbaldehyde
CID 45083349
3-oxo-5-phenylcyclohexane-1-carbaldehyde
CID 22007917
[(1S,3R)-3-methylcyclohexyl]benzene
CID 134965435
cyclohexane-1,3-dicarbaldehyde
CID 23496622
3-(5-methyl-6-oxo-1H-pyridin-3-yl)cyclohexane-1-carbaldehyde
CID 91156686
cyclopentylbenzene;iron
CID 158512704
3-[4-(dimethylamino)phenyl]cyclopentane-1-carbaldehyde
CID 123170690
benzene;cyclohexanecarbaldehyde
CID 174845063
trans-(1R,3R)-3-phenylcycloheptan-1-ol
CID 95376716
[3-(bromomethyl)cyclohexyl]benzene
CID 174846127
CID 159076923
CID 159076923
N-[(1R,3R)-3-phenylcyclohexyl]acetamide
CID 102139469

Frequently Asked Questions

What is the IUPAC name of (1S)-3-phenylcyclohexane-1-carbaldehyde?
The IUPAC name of (1S)-3-phenylcyclohexane-1-carbaldehyde (CID 57073826) is (1S)-3-phenylcyclohexane-1-carbaldehyde.
What is the SMILES notation for (1S)-3-phenylcyclohexane-1-carbaldehyde?
The canonical SMILES for (1S)-3-phenylcyclohexane-1-carbaldehyde is O=C[C@H]1CCCC(c2ccccc2)C1.
What is the InChIKey of (1S)-3-phenylcyclohexane-1-carbaldehyde?
The InChIKey is MTCVTKTXZNKYAE-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H16O/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-3,6-7,10-11,13H,4-5,8-9H2/t11-,13?/m0/s1.
What are the key properties of (1S)-3-phenylcyclohexane-1-carbaldehyde?
(1S)-3-phenylcyclohexane-1-carbaldehyde has a molecular weight of 188.27 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-phenylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 57073826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).