2-[(E)-hex-3-enyl]-2,5,5-trimethylcyclopentan-1-one

C14H24O — CID 166064195

IUPAC2-[(E)-hex-3-enyl]-2,5,5-trimethylcyclopentan-1-one
SMILESCC/C=C/CCC1(C)CCC(C)(C)C1=O
InChIInChI=1S/C14H24O/c1-5-6-7-8-9-14(4)11-10-13(2,3)12(14)15/h6-7H,5,8-11H2,1-4H3/b7-6+
InChIKeyHJFRCEFKRCOBQB-VOTSOKGWSA-N
MW208.34 g/mol
LogP4.13
Rot. Bonds4

About 2-[(E)-hex-3-enyl]-2,5,5-trimethylcyclopentan-1-one

2-[(E)-hex-3-enyl]-2,5,5-trimethylcyclopentan-1-one (PubChem CID 166064195) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 2-[(E)-hex-3-enyl]-2,5,5-trimethylcyclopentan-1-one.

Molecular Properties

Compound Name2-[(E)-hex-3-enyl]-2,5,5-trimethylcyclopentan-1-one
PubChem CID166064195
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name2-[(E)-hex-3-enyl]-2,5,5-trimethylcyclopentan-1-one
SMILESCC/C=C/CCC1(C)CCC(C)(C)C1=O
InChIInChI=1S/C14H24O/c1-5-6-7-8-9-14(4)11-10-13(2,3)12(14)15/h6-7H,5,8-11H2,1-4H3/b7-6+
InChIKeyHJFRCEFKRCOBQB-VOTSOKGWSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hex-3-enyl]-2,5,5-trimethylcyclopentan-1-one?
The IUPAC name of 2-[(E)-hex-3-enyl]-2,5,5-trimethylcyclopentan-1-one (CID 166064195) is 2-[(E)-hex-3-enyl]-2,5,5-trimethylcyclopentan-1-one.
What is the SMILES notation for 2-[(E)-hex-3-enyl]-2,5,5-trimethylcyclopentan-1-one?
The canonical SMILES for 2-[(E)-hex-3-enyl]-2,5,5-trimethylcyclopentan-1-one is CC/C=C/CCC1(C)CCC(C)(C)C1=O.
What is the InChIKey of 2-[(E)-hex-3-enyl]-2,5,5-trimethylcyclopentan-1-one?
The InChIKey is HJFRCEFKRCOBQB-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H24O/c1-5-6-7-8-9-14(4)11-10-13(2,3)12(14)15/h6-7H,5,8-11H2,1-4H3/b7-6+.
What are the key properties of 2-[(E)-hex-3-enyl]-2,5,5-trimethylcyclopentan-1-one?
2-[(E)-hex-3-enyl]-2,5,5-trimethylcyclopentan-1-one has a molecular weight of 208.34 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hex-3-enyl]-2,5,5-trimethylcyclopentan-1-one is sourced from PubChem (CID 166064195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).