2-(2-methylidene-4-phenylbutyl)octanal

C19H28O — CID 164683667

IUPAC2-(2-methylidene-4-phenylbutyl)octanal
SMILESC=C(CCc1ccccc1)CC(C=O)CCCCCC
InChIInChI=1S/C19H28O/c1-3-4-5-7-12-19(16-20)15-17(2)13-14-18-10-8-6-9-11-18/h6,8-11,16,19H,2-5,7,12-15H2,1H3
InChIKeyYIGVGELCKPAKEI-UHFFFAOYSA-N
MW272.43 g/mol
LogP5.35
Rot. Bonds11

About 2-(2-methylidene-4-phenylbutyl)octanal

2-(2-methylidene-4-phenylbutyl)octanal (PubChem CID 164683667) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is 2-(2-methylidene-4-phenylbutyl)octanal.

Molecular Properties

Compound Name2-(2-methylidene-4-phenylbutyl)octanal
PubChem CID164683667
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name2-(2-methylidene-4-phenylbutyl)octanal
SMILESC=C(CCc1ccccc1)CC(C=O)CCCCCC
InChIInChI=1S/C19H28O/c1-3-4-5-7-12-19(16-20)15-17(2)13-14-18-10-8-6-9-11-18/h6,8-11,16,19H,2-5,7,12-15H2,1H3
InChIKeyYIGVGELCKPAKEI-UHFFFAOYSA-N
XLogP5.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

acetaldehyde;oct-1-en-2-ol;propylbenzene
CID 142058386
(4S)-4-methyl-1-phenyldecan-3-one
CID 134925721
2-benzyl-4-oxodecanal
CID 166527306
N-[(2S)-4-phenylbutan-2-yl]decanamide
CID 98131356
2-ethenyltetradecylbenzene
CID 173452613
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
3-prop-2-enylnonadecylbenzene
CID 173349260
hexylbenzene;hydrogen peroxide
CID 90001206
formamide;hexadecylbenzene;propane
CID 162756092
tetradecan-4-yl 3-phenylpropanoate
CID 591386
3-hydroxy-1-phenylnonan-4-one
CID 135039078
octylbenzene
CID 16607

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylidene-4-phenylbutyl)octanal?
The IUPAC name of 2-(2-methylidene-4-phenylbutyl)octanal (CID 164683667) is 2-(2-methylidene-4-phenylbutyl)octanal.
What is the SMILES notation for 2-(2-methylidene-4-phenylbutyl)octanal?
The canonical SMILES for 2-(2-methylidene-4-phenylbutyl)octanal is C=C(CCc1ccccc1)CC(C=O)CCCCCC.
What is the InChIKey of 2-(2-methylidene-4-phenylbutyl)octanal?
The InChIKey is YIGVGELCKPAKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O/c1-3-4-5-7-12-19(16-20)15-17(2)13-14-18-10-8-6-9-11-18/h6,8-11,16,19H,2-5,7,12-15H2,1H3.
What are the key properties of 2-(2-methylidene-4-phenylbutyl)octanal?
2-(2-methylidene-4-phenylbutyl)octanal has a molecular weight of 272.43 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylidene-4-phenylbutyl)octanal is sourced from PubChem (CID 164683667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).