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

C17H28O3 — CID 170990415

IUPAC(5R)-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-/m1/s1
InChIKeyAFZOPUOXGZWJOY-QGZVFWFLSA-N
MW280.41 g/mol
LogP3.30
Rot. Bonds8

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

(5R)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one (PubChem CID 170990415) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (5R)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(5R)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one
PubChem CID170990415
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(5R)-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-/m1/s1
InChIKeyAFZOPUOXGZWJOY-QGZVFWFLSA-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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Related Compounds

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Grandilobatin E
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10-Hydroxy-2,6,10-trimethyldodeca-2,11-dien-4-one
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methyl 8-[(5R)-5-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopenten-1-yl]octanoate
CID 162848581
(1Z,5S,12Z)-5-hydroxy-12-methyl-7-methylidene-3-propan-2-yltricyclo[7.5.1.05,15]pentadeca-1(14),2,9(15),12-tetraen-4-one
CID 162871303
(3E,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one
CID 162969111
(6R,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,11-dien-4-one
CID 162973832
(2Z,7E,9E,13R)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-2,7,9-trien-1-one
CID 162977450
(5S)-5-hydroxy-6,6,11-trimethyl-3-propan-2-yltricyclo[7.4.1.05,14]tetradeca-1(13),2,9(14),11-tetraen-4-one
CID 163093447
(-)-euroticin I
CID 170990416
(6S)-6-hydroxy-3-(2-hydroxypropan-2-yl)-6-methylcyclohex-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (5R)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one?
The IUPAC name of (5R)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one (CID 170990415) is (5R)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one.
What is the SMILES notation for (5R)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one?
The canonical SMILES for (5R)-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 (5R)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one?
The InChIKey is AFZOPUOXGZWJOY-QGZVFWFLSA-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-/m1/s1.
What are the key properties of (5R)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one?
(5R)-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 (5R)-5-heptyl-5-hydroxy-3-(3-hydroxy-3-methylbut-1-enyl)cyclopent-2-en-1-one is sourced from PubChem (CID 170990415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).