2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one

C20H30O2 — CID 58180279

IUPAC2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one
SMILESCCCCCCCC1C(=O)CC(O)C1CCc1ccccc1
InChIInChI=1S/C20H30O2/c1-2-3-4-5-9-12-17-18(20(22)15-19(17)21)14-13-16-10-7-6-8-11-16/h6-8,10-11,17-18,20,22H,2-5,9,12-15H2,1H3
InChIKeySVJLZBUUWGTDCW-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.55
Rot. Bonds9

About 2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one

2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one (PubChem CID 58180279) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one
PubChem CID58180279
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one
SMILESCCCCCCCC1C(=O)CC(O)C1CCc1ccccc1
InChIInChI=1S/C20H30O2/c1-2-3-4-5-9-12-17-18(20(22)15-19(17)21)14-13-16-10-7-6-8-11-16/h6-8,10-11,17-18,20,22H,2-5,9,12-15H2,1H3
InChIKeySVJLZBUUWGTDCW-UHFFFAOYSA-N
XLogP4.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxydecyl)-5-oxocyclopentyl]-2-phenylheptanoic acid
CID 163637738
7-[(1R,2R,5R)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 35028414
4-[2-[(1R,2R)-2-hexyl-3-hydroxy-5-oxocyclopentyl]ethyl]-2,3-dihydroinden-1-one
CID 58180357
7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]heptanoate
CID 40565475
deuteriomethyl 7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoate
CID 58882391
3-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]propanoic acid
CID 21322074
hexylbenzene;hydrogen peroxide
CID 90001206
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid
CID 58882402
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
pentanonacontylbenzene
CID 165359347

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one?
The IUPAC name of 2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one (CID 58180279) is 2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one.
What is the SMILES notation for 2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one?
The canonical SMILES for 2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one is CCCCCCCC1C(=O)CC(O)C1CCc1ccccc1.
What is the InChIKey of 2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one?
The InChIKey is SVJLZBUUWGTDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-2-3-4-5-9-12-17-18(20(22)15-19(17)21)14-13-16-10-7-6-8-11-16/h6-8,10-11,17-18,20,22H,2-5,9,12-15H2,1H3.
What are the key properties of 2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one?
2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one has a molecular weight of 302.46 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4-hydroxy-3-(2-phenylethyl)cyclopentan-1-one is sourced from PubChem (CID 58180279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).