(5E)-5-hexylidene-4-hydroxy-3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one

C17H26O2 — CID 170990064

IUPAC(5E)-5-hexylidene-4-hydroxy-3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one
SMILESCCCCC/C=C1/C(=O)C(CC=C(C)C)=C(C)C1O
InChIInChI=1S/C17H26O2/c1-5-6-7-8-9-15-16(18)13(4)14(17(15)19)11-10-12(2)3/h9-10,16,18H,5-8,11H2,1-4H3/b15-9+
InChIKeyLORHVGQAEWNDLO-OQLLNIDSSA-N
MW262.39 g/mol
LogP4.11
Rot. Bonds6

About (5E)-5-hexylidene-4-hydroxy-3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one

(5E)-5-hexylidene-4-hydroxy-3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one (PubChem CID 170990064) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (5E)-5-hexylidene-4-hydroxy-3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(5E)-5-hexylidene-4-hydroxy-3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one
PubChem CID170990064
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(5E)-5-hexylidene-4-hydroxy-3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one
SMILESCCCCC/C=C1/C(=O)C(CC=C(C)C)=C(C)C1O
InChIInChI=1S/C17H26O2/c1-5-6-7-8-9-15-16(18)13(4)14(17(15)19)11-10-12(2)3/h9-10,16,18H,5-8,11H2,1-4H3/b15-9+
InChIKeyLORHVGQAEWNDLO-OQLLNIDSSA-N
XLogP4.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.11
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-hexylidene-4-hydroxy-3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
The IUPAC name of (5E)-5-hexylidene-4-hydroxy-3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one (CID 170990064) is (5E)-5-hexylidene-4-hydroxy-3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one.
What is the SMILES notation for (5E)-5-hexylidene-4-hydroxy-3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
The canonical SMILES for (5E)-5-hexylidene-4-hydroxy-3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one is CCCCC/C=C1/C(=O)C(CC=C(C)C)=C(C)C1O.
What is the InChIKey of (5E)-5-hexylidene-4-hydroxy-3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
The InChIKey is LORHVGQAEWNDLO-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H26O2/c1-5-6-7-8-9-15-16(18)13(4)14(17(15)19)11-10-12(2)3/h9-10,16,18H,5-8,11H2,1-4H3/b15-9+.
What are the key properties of (5E)-5-hexylidene-4-hydroxy-3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one?
(5E)-5-hexylidene-4-hydroxy-3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one has a molecular weight of 262.39 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-hexylidene-4-hydroxy-3-methyl-2-(3-methylbut-2-enyl)cyclopent-2-en-1-one is sourced from PubChem (CID 170990064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).