(4S,5S)-5-[(E,1S)-1-hydroxydec-2-enyl]-4-prop-1-en-2-ylcyclopent-2-en-1-one

C18H28O2 — CID 134951983

IUPAC(4S,5S)-5-[(E,1S)-1-hydroxydec-2-enyl]-4-prop-1-en-2-ylcyclopent-2-en-1-one
SMILESC=C(C)[C@H]1C=CC(=O)[C@@H]1[C@@H](O)/C=C/CCCCCCC
InChIInChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-16(19)18-15(14(2)3)12-13-17(18)20/h10-13,15-16,18-19H,2,4-9H2,1,3H3/b11-10+/t15-,16+,18+/m1/s1
InChIKeyIRTSUAUXPPKOSB-AAAIWVRRSA-N
MW276.42 g/mol
LogP4.21
Rot. Bonds9

About (4S,5S)-5-[(E,1S)-1-hydroxydec-2-enyl]-4-prop-1-en-2-ylcyclopent-2-en-1-one

(4S,5S)-5-[(E,1S)-1-hydroxydec-2-enyl]-4-prop-1-en-2-ylcyclopent-2-en-1-one (PubChem CID 134951983) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (4S,5S)-5-[(E,1S)-1-hydroxydec-2-enyl]-4-prop-1-en-2-ylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-5-[(E,1S)-1-hydroxydec-2-enyl]-4-prop-1-en-2-ylcyclopent-2-en-1-one
PubChem CID134951983
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(4S,5S)-5-[(E,1S)-1-hydroxydec-2-enyl]-4-prop-1-en-2-ylcyclopent-2-en-1-one
SMILESC=C(C)[C@H]1C=CC(=O)[C@@H]1[C@@H](O)/C=C/CCCCCCC
InChIInChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-16(19)18-15(14(2)3)12-13-17(18)20/h10-13,15-16,18-19H,2,4-9H2,1,3H3/b11-10+/t15-,16+,18+/m1/s1
InChIKeyIRTSUAUXPPKOSB-AAAIWVRRSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Pga2
CID 5280880
Pgj2
CID 5280884
2-Cyclopenten-1-one, 4-hydroxy-3-methyl-2-(2-propen-1-yl)-
CID 11083
8-Isoprostaglandin A2
CID 35020890
trans-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429209
Cinerolon
CID 5374041
cis-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429208
5-Hydroxy-p-menth-6-en-2-one
CID 14106048
(Z,S)-jasmololone
CID 12304693
Jasmolone
CID 5374699
Litseaverticillol A
CID 6473812
Litseaverticillol B
CID 6478025

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(E,1S)-1-hydroxydec-2-enyl]-4-prop-1-en-2-ylcyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-5-[(E,1S)-1-hydroxydec-2-enyl]-4-prop-1-en-2-ylcyclopent-2-en-1-one (CID 134951983) is (4S,5S)-5-[(E,1S)-1-hydroxydec-2-enyl]-4-prop-1-en-2-ylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-5-[(E,1S)-1-hydroxydec-2-enyl]-4-prop-1-en-2-ylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-5-[(E,1S)-1-hydroxydec-2-enyl]-4-prop-1-en-2-ylcyclopent-2-en-1-one is C=C(C)[C@H]1C=CC(=O)[C@@H]1[C@@H](O)/C=C/CCCCCCC.
What is the InChIKey of (4S,5S)-5-[(E,1S)-1-hydroxydec-2-enyl]-4-prop-1-en-2-ylcyclopent-2-en-1-one?
The InChIKey is IRTSUAUXPPKOSB-AAAIWVRRSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-16(19)18-15(14(2)3)12-13-17(18)20/h10-13,15-16,18-19H,2,4-9H2,1,3H3/b11-10+/t15-,16+,18+/m1/s1.
What are the key properties of (4S,5S)-5-[(E,1S)-1-hydroxydec-2-enyl]-4-prop-1-en-2-ylcyclopent-2-en-1-one?
(4S,5S)-5-[(E,1S)-1-hydroxydec-2-enyl]-4-prop-1-en-2-ylcyclopent-2-en-1-one has a molecular weight of 276.42 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(E,1S)-1-hydroxydec-2-enyl]-4-prop-1-en-2-ylcyclopent-2-en-1-one is sourced from PubChem (CID 134951983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).