1-[4-[4-(7-ethyldecan-2-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethanone;propan-1-amine

C28H45NO — CID 142017309

IUPAC1-[4-[4-(7-ethyldecan-2-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethanone;propan-1-amine
SMILESCCCC(CC)CCCCC(C)C1=CC=C(c2ccc(C(C)=O)cc2)C1.CCCN
InChIInChI=1S/C25H36O.C3H9N/c1-5-9-21(6-2)11-8-7-10-19(3)24-16-17-25(18-24)23-14-12-22(13-15-23)20(4)26;1-2-3-4/h12-17,19,21H,5-11,18H2,1-4H3;2-4H2,1H3
InChIKeyVCGANRHLPAAQSK-UHFFFAOYSA-N
MW411.67 g/mol
LogP7.98
Rot. Bonds12

About 1-[4-[4-(7-ethyldecan-2-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethanone;propan-1-amine

1-[4-[4-(7-ethyldecan-2-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethanone;propan-1-amine (PubChem CID 142017309) has the molecular formula C28H45NO and a molecular weight of 411.67 g/mol. Its IUPAC name is 1-[4-[4-(7-ethyldecan-2-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethanone;propan-1-amine.

Molecular Properties

Compound Name1-[4-[4-(7-ethyldecan-2-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethanone;propan-1-amine
PubChem CID142017309
Molecular FormulaC28H45NO
Molecular Weight411.67 g/mol
Exact Mass411.35
IUPAC Name1-[4-[4-(7-ethyldecan-2-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethanone;propan-1-amine
SMILESCCCC(CC)CCCCC(C)C1=CC=C(c2ccc(C(C)=O)cc2)C1.CCCN
InChIInChI=1S/C25H36O.C3H9N/c1-5-9-21(6-2)11-8-7-10-19(3)24-16-17-25(18-24)23-14-12-22(13-15-23)20(4)26;1-2-3-4/h12-17,19,21H,5-11,18H2,1-4H3;2-4H2,1H3
InChIKeyVCGANRHLPAAQSK-UHFFFAOYSA-N
XLogP7.98
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(7-ethyldecan-2-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethanone;propan-1-amine with MolForge

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Related Compounds

1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone
CID 150349421
6-ethylnonanoic acid
CID 19689071
5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706049
1-[4-(4-acetylphenyl)phenyl]pentan-1-one
CID 10989623
4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one
CID 116582789
4-ethylnonanethioic S-acid
CID 57093694
1-[4-[4-(2-methylpentan-3-yl)phenyl]phenyl]ethanone
CID 70849693
6-amino-4-ethyl-1-(4-propan-2-ylphenyl)hexan-1-one
CID 116578308
4-acetyl-N-[2-(2-hydroxyethyl)pentyl]benzenesulfonamide
CID 103836399
methyl (10R)-10-(4-acetylphenyl)undecanoate
CID 92532248
1-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethanone
CID 97304566
1-[4-(1-hydroxyoctadecyl)phenyl]ethanone
CID 175118558

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(7-ethyldecan-2-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethanone;propan-1-amine?
The IUPAC name of 1-[4-[4-(7-ethyldecan-2-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethanone;propan-1-amine (CID 142017309) is 1-[4-[4-(7-ethyldecan-2-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethanone;propan-1-amine.
What is the SMILES notation for 1-[4-[4-(7-ethyldecan-2-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethanone;propan-1-amine?
The canonical SMILES for 1-[4-[4-(7-ethyldecan-2-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethanone;propan-1-amine is CCCC(CC)CCCCC(C)C1=CC=C(c2ccc(C(C)=O)cc2)C1.CCCN.
What is the InChIKey of 1-[4-[4-(7-ethyldecan-2-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethanone;propan-1-amine?
The InChIKey is VCGANRHLPAAQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O.C3H9N/c1-5-9-21(6-2)11-8-7-10-19(3)24-16-17-25(18-24)23-14-12-22(13-15-23)20(4)26;1-2-3-4/h12-17,19,21H,5-11,18H2,1-4H3;2-4H2,1H3.
What are the key properties of 1-[4-[4-(7-ethyldecan-2-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethanone;propan-1-amine?
1-[4-[4-(7-ethyldecan-2-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethanone;propan-1-amine has a molecular weight of 411.67 g/mol, XLogP of 7.98, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(7-ethyldecan-2-yl)cyclopenta-1,3-dien-1-yl]phenyl]ethanone;propan-1-amine is sourced from PubChem (CID 142017309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).