4-cyclohexyl-3-phenylbutanal;hydrate

C16H24O2 — CID 174480187

IUPAC4-cyclohexyl-3-phenylbutanal;hydrate
SMILESO.O=CCC(CC1CCCCC1)c1ccccc1
InChIInChI=1S/C16H22O.H2O/c17-12-11-16(15-9-5-2-6-10-15)13-14-7-3-1-4-8-14;/h2,5-6,9-10,12,14,16H,1,3-4,7-8,11,13H2;1H2
InChIKeyOCECIWDXDDYNBE-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.50
Rot. Bonds5

About 4-cyclohexyl-3-phenylbutanal;hydrate

4-cyclohexyl-3-phenylbutanal;hydrate (PubChem CID 174480187) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 4-cyclohexyl-3-phenylbutanal;hydrate.

Molecular Properties

Compound Name4-cyclohexyl-3-phenylbutanal;hydrate
PubChem CID174480187
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name4-cyclohexyl-3-phenylbutanal;hydrate
SMILESO.O=CCC(CC1CCCCC1)c1ccccc1
InChIInChI=1S/C16H22O.H2O/c17-12-11-16(15-9-5-2-6-10-15)13-14-7-3-1-4-8-14;/h2,5-6,9-10,12,14,16H,1,3-4,7-8,11,13H2;1H2
InChIKeyOCECIWDXDDYNBE-UHFFFAOYSA-N
XLogP3.50
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.50
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

1-cyclohexylpentan-2-ylbenzene
CID 139744385
(2-cyclopentyl-1-phenylethyl)benzene
CID 138978826
(3S)-4-cyclobutyl-3-phenylbutanoic acid
CID 165405443
2-cycloheptyl-1-phenylethanamine
CID 21261900
(3R)-3-phenylpentanal
CID 12598589
(3S)-3-phenylhex-5-enal
CID 11229081
(1-chloro-2-cyclopentylethyl)benzene
CID 63428897
2-cyclopentyl-1-phenylethanol
CID 15629098
4-cyclopropyl-3-phenylbutanoic acid
CID 19827393
(2S)-3-cyclopentyl-2-phenylpropanoic acid
CID 94855821
3-cyclohexyl-N-hydroxy-2-phenylpropanamide
CID 167915890
3-phenylheptanal
CID 10954355

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-phenylbutanal;hydrate?
The IUPAC name of 4-cyclohexyl-3-phenylbutanal;hydrate (CID 174480187) is 4-cyclohexyl-3-phenylbutanal;hydrate.
What is the SMILES notation for 4-cyclohexyl-3-phenylbutanal;hydrate?
The canonical SMILES for 4-cyclohexyl-3-phenylbutanal;hydrate is O.O=CCC(CC1CCCCC1)c1ccccc1.
What is the InChIKey of 4-cyclohexyl-3-phenylbutanal;hydrate?
The InChIKey is OCECIWDXDDYNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O.H2O/c17-12-11-16(15-9-5-2-6-10-15)13-14-7-3-1-4-8-14;/h2,5-6,9-10,12,14,16H,1,3-4,7-8,11,13H2;1H2.
What are the key properties of 4-cyclohexyl-3-phenylbutanal;hydrate?
4-cyclohexyl-3-phenylbutanal;hydrate has a molecular weight of 248.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-phenylbutanal;hydrate is sourced from PubChem (CID 174480187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).