(5S)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one

C17H28O3 — CID 170990416

IUPAC(5S)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one
SMILESCCCCCCC[C@]1(O)CC(C=CC(C)(C)O)=CC1=O
InChIInChI=1S/C17H28O3/c1-4-5-6-7-8-10-17(20)13-14(12-15(17)18)9-11-16(2,3)19/h9,11-12,19-20H,4-8,10,13H2,1-3H3/t17-/m0/s1
InChIKeyAFZOPUOXGZWJOY-KRWDZBQOSA-N
MW280.41 g/mol
LogP3.30
Rot. Bonds8

About (5S)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one

(5S)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one (PubChem CID 170990416) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (5S)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one
PubChem CID170990416
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(5S)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one
SMILESCCCCCCC[C@]1(O)CC(C=CC(C)(C)O)=CC1=O
InChIInChI=1S/C17H28O3/c1-4-5-6-7-8-10-17(20)13-14(12-15(17)18)9-11-16(2,3)19/h9,11-12,19-20H,4-8,10,13H2,1-3H3/t17-/m0/s1
InChIKeyAFZOPUOXGZWJOY-KRWDZBQOSA-N
XLogP3.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one?
The IUPAC name of (5S)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one (CID 170990416) is (5S)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one.
What is the SMILES notation for (5S)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one?
The canonical SMILES for (5S)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one is CCCCCCC[C@]1(O)CC(C=CC(C)(C)O)=CC1=O.
What is the InChIKey of (5S)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one?
The InChIKey is AFZOPUOXGZWJOY-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H28O3/c1-4-5-6-7-8-10-17(20)13-14(12-15(17)18)9-11-16(2,3)19/h9,11-12,19-20H,4-8,10,13H2,1-3H3/t17-/m0/s1.
What are the key properties of (5S)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one?
(5S)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one has a molecular weight of 280.41 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one is sourced from PubChem (CID 170990416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).