(5E)-4-butyl-5-(3-methylbutylidene)cyclopent-2-en-1-one

C14H22O — CID 58602370

IUPAC(5E)-4-butyl-5-(3-methylbutylidene)cyclopent-2-en-1-one
SMILESCCCCC1C=CC(=O)/C1=C/CC(C)C
InChIInChI=1S/C14H22O/c1-4-5-6-12-8-10-14(15)13(12)9-7-11(2)3/h8-12H,4-7H2,1-3H3/b13-9+
InChIKeyJMZMUSAQYGYPIK-UKTHLTGXSA-N
MW206.33 g/mol
LogP3.90
Rot. Bonds5

About (5E)-4-butyl-5-(3-methylbutylidene)cyclopent-2-en-1-one

(5E)-4-butyl-5-(3-methylbutylidene)cyclopent-2-en-1-one (PubChem CID 58602370) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (5E)-4-butyl-5-(3-methylbutylidene)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(5E)-4-butyl-5-(3-methylbutylidene)cyclopent-2-en-1-one
PubChem CID58602370
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(5E)-4-butyl-5-(3-methylbutylidene)cyclopent-2-en-1-one
SMILESCCCCC1C=CC(=O)/C1=C/CC(C)C
InChIInChI=1S/C14H22O/c1-4-5-6-12-8-10-14(15)13(12)9-7-11(2)3/h8-12H,4-7H2,1-3H3/b13-9+
InChIKeyJMZMUSAQYGYPIK-UKTHLTGXSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-4-butyl-5-(3-methylbutylidene)cyclopent-2-en-1-one?
The IUPAC name of (5E)-4-butyl-5-(3-methylbutylidene)cyclopent-2-en-1-one (CID 58602370) is (5E)-4-butyl-5-(3-methylbutylidene)cyclopent-2-en-1-one.
What is the SMILES notation for (5E)-4-butyl-5-(3-methylbutylidene)cyclopent-2-en-1-one?
The canonical SMILES for (5E)-4-butyl-5-(3-methylbutylidene)cyclopent-2-en-1-one is CCCCC1C=CC(=O)/C1=C/CC(C)C.
What is the InChIKey of (5E)-4-butyl-5-(3-methylbutylidene)cyclopent-2-en-1-one?
The InChIKey is JMZMUSAQYGYPIK-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H22O/c1-4-5-6-12-8-10-14(15)13(12)9-7-11(2)3/h8-12H,4-7H2,1-3H3/b13-9+.
What are the key properties of (5E)-4-butyl-5-(3-methylbutylidene)cyclopent-2-en-1-one?
(5E)-4-butyl-5-(3-methylbutylidene)cyclopent-2-en-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-butyl-5-(3-methylbutylidene)cyclopent-2-en-1-one is sourced from PubChem (CID 58602370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).