2-cyclopropyl-4-phenylbutanal

C13H16O — CID 83829133

IUPAC2-cyclopropyl-4-phenylbutanal
SMILESO=CC(CCc1ccccc1)C1CC1
InChIInChI=1S/C13H16O/c14-10-13(12-8-9-12)7-6-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2
InChIKeyYNZRAGHXYXMSGV-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.84
Rot. Bonds5

About 2-cyclopropyl-4-phenylbutanal

2-cyclopropyl-4-phenylbutanal (PubChem CID 83829133) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-cyclopropyl-4-phenylbutanal.

Molecular Properties

Compound Name2-cyclopropyl-4-phenylbutanal
PubChem CID83829133
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name2-cyclopropyl-4-phenylbutanal
SMILESO=CC(CCc1ccccc1)C1CC1
InChIInChI=1S/C13H16O/c14-10-13(12-8-9-12)7-6-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2
InChIKeyYNZRAGHXYXMSGV-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.84
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

(2S)-2-benzyl-4-phenylbutanal
CID 58416977
(2S,3R)-2,3-dimethyl-5-phenylpentanal
CID 88857677
3,3-dicyclohexylpropylbenzene
CID 86671113
(6-chloro-6-cyclopropylhexyl)benzene
CID 64508670
N-(1-oxo-4-phenylbutan-2-yl)formamide
CID 72648475
(1R)-1-cyclopentyl-3-phenylpropan-1-ol
CID 15361902
2-cyclopropyl-2-(4-phenylbutan-2-ylcarbamoylamino)acetic acid
CID 62711751
4-cyclopropyl-N-methyl-1-phenylpentan-3-amine
CID 115794259
(1R)-1-cyclobutyl-3-phenylpropan-1-amine;hydrochloride
CID 11535925
[(3R)-3-cyclohexylbutyl]benzene
CID 102579407
1-cycloheptyl-3-phenylpropan-1-amine
CID 65399790
(1-cyclohexyl-4-phenylbutan-2-yl)hydrazine
CID 105205647

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-phenylbutanal?
The IUPAC name of 2-cyclopropyl-4-phenylbutanal (CID 83829133) is 2-cyclopropyl-4-phenylbutanal.
What is the SMILES notation for 2-cyclopropyl-4-phenylbutanal?
The canonical SMILES for 2-cyclopropyl-4-phenylbutanal is O=CC(CCc1ccccc1)C1CC1.
What is the InChIKey of 2-cyclopropyl-4-phenylbutanal?
The InChIKey is YNZRAGHXYXMSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c14-10-13(12-8-9-12)7-6-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2.
What are the key properties of 2-cyclopropyl-4-phenylbutanal?
2-cyclopropyl-4-phenylbutanal has a molecular weight of 188.27 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-phenylbutanal is sourced from PubChem (CID 83829133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).