(4R,5R)-4-hydroxy-3-methyl-5-[(2E,5E)-6-methylocta-2,5,7-trien-2-yl]cyclopent-2-en-1-one

C15H20O2 — CID 118736329

IUPAC(4R,5R)-4-hydroxy-3-methyl-5-[(2E,5E)-6-methylocta-2,5,7-trien-2-yl]cyclopent-2-en-1-one
SMILESC=C/C(C)=C/C/C=C(\C)[C@H]1C(=O)C=C(C)[C@@H]1O
InChIInChI=1S/C15H20O2/c1-5-10(2)7-6-8-11(3)14-13(16)9-12(4)15(14)17/h5,7-9,14-15,17H,1,6H2,2-4H3/b10-7+,11-8+/t14-,15-/m0/s1
InChIKeyZAYDNYGIHXQFGX-NVQOVWAOSA-N
MW232.32 g/mol
LogP2.96
Rot. Bonds4

About (4R,5R)-4-hydroxy-3-methyl-5-[(2E,5E)-6-methylocta-2,5,7-trien-2-yl]cyclopent-2-en-1-one

(4R,5R)-4-hydroxy-3-methyl-5-[(2E,5E)-6-methylocta-2,5,7-trien-2-yl]cyclopent-2-en-1-one (PubChem CID 118736329) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (4R,5R)-4-hydroxy-3-methyl-5-[(2E,5E)-6-methylocta-2,5,7-trien-2-yl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-4-hydroxy-3-methyl-5-[(2E,5E)-6-methylocta-2,5,7-trien-2-yl]cyclopent-2-en-1-one
PubChem CID118736329
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(4R,5R)-4-hydroxy-3-methyl-5-[(2E,5E)-6-methylocta-2,5,7-trien-2-yl]cyclopent-2-en-1-one
SMILESC=C/C(C)=C/C/C=C(\C)[C@H]1C(=O)C=C(C)[C@@H]1O
InChIInChI=1S/C15H20O2/c1-5-10(2)7-6-8-11(3)14-13(16)9-12(4)15(14)17/h5,7-9,14-15,17H,1,6H2,2-4H3/b10-7+,11-8+/t14-,15-/m0/s1
InChIKeyZAYDNYGIHXQFGX-NVQOVWAOSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Terrein
CID 6436830
(4R,5S)-4,5-dihydroxy-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one
CID 12443340
2-Cyclopenten-1-one, 4,5-dihydroxy-3-(1-propenyl)-
CID 5372499
(1S,3R)-3-hydroxy-4-(hydroxymethyl)-1-methyl-7-propan-2-yl-2,3-dihydro-1H-azulen-5-one
CID 164614613
Litseaverticillol A
CID 6473812
Litseaverticillol B
CID 6478025
Litseaverticillol C
CID 6478026
Litseaverticillol D
CID 6478027
Litseaverticillol E
CID 6478028
Litseaverticillol H
CID 6478030
3-Methyl-1-(2,3,5-trihydroxy-4-(3-methyl-2-buten-1-yl)-1,4-cyclopentadien-1-yl)-1-butanone
CID 101739
4,5-Dihydroxy-3-prop-1-enylcyclopent-2-en-1-one
CID 324799

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-hydroxy-3-methyl-5-[(2E,5E)-6-methylocta-2,5,7-trien-2-yl]cyclopent-2-en-1-one?
The IUPAC name of (4R,5R)-4-hydroxy-3-methyl-5-[(2E,5E)-6-methylocta-2,5,7-trien-2-yl]cyclopent-2-en-1-one (CID 118736329) is (4R,5R)-4-hydroxy-3-methyl-5-[(2E,5E)-6-methylocta-2,5,7-trien-2-yl]cyclopent-2-en-1-one.
What is the SMILES notation for (4R,5R)-4-hydroxy-3-methyl-5-[(2E,5E)-6-methylocta-2,5,7-trien-2-yl]cyclopent-2-en-1-one?
The canonical SMILES for (4R,5R)-4-hydroxy-3-methyl-5-[(2E,5E)-6-methylocta-2,5,7-trien-2-yl]cyclopent-2-en-1-one is C=C/C(C)=C/C/C=C(\C)[C@H]1C(=O)C=C(C)[C@@H]1O.
What is the InChIKey of (4R,5R)-4-hydroxy-3-methyl-5-[(2E,5E)-6-methylocta-2,5,7-trien-2-yl]cyclopent-2-en-1-one?
The InChIKey is ZAYDNYGIHXQFGX-NVQOVWAOSA-N. The full InChI is InChI=1S/C15H20O2/c1-5-10(2)7-6-8-11(3)14-13(16)9-12(4)15(14)17/h5,7-9,14-15,17H,1,6H2,2-4H3/b10-7+,11-8+/t14-,15-/m0/s1.
What are the key properties of (4R,5R)-4-hydroxy-3-methyl-5-[(2E,5E)-6-methylocta-2,5,7-trien-2-yl]cyclopent-2-en-1-one?
(4R,5R)-4-hydroxy-3-methyl-5-[(2E,5E)-6-methylocta-2,5,7-trien-2-yl]cyclopent-2-en-1-one has a molecular weight of 232.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-hydroxy-3-methyl-5-[(2E,5E)-6-methylocta-2,5,7-trien-2-yl]cyclopent-2-en-1-one is sourced from PubChem (CID 118736329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).