3-butoxy-2-pentylcyclopent-2-en-1-one

C14H24O2 — CID 10933120

IUPAC3-butoxy-2-pentylcyclopent-2-en-1-one
SMILESCCCCCC1=C(OCCCC)CCC1=O
InChIInChI=1S/C14H24O2/c1-3-5-7-8-12-13(15)9-10-14(12)16-11-6-4-2/h3-11H2,1-2H3
InChIKeyXOXVPJIHQLPCQS-UHFFFAOYSA-N
MW224.34 g/mol
LogP4.00
Rot. Bonds8

About 3-butoxy-2-pentylcyclopent-2-en-1-one

3-butoxy-2-pentylcyclopent-2-en-1-one (PubChem CID 10933120) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-butoxy-2-pentylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-butoxy-2-pentylcyclopent-2-en-1-one
PubChem CID10933120
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-butoxy-2-pentylcyclopent-2-en-1-one
SMILESCCCCCC1=C(OCCCC)CCC1=O
InChIInChI=1S/C14H24O2/c1-3-5-7-8-12-13(15)9-10-14(12)16-11-6-4-2/h3-11H2,1-2H3
InChIKeyXOXVPJIHQLPCQS-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-pentylcyclopent-2-en-1-one?
The IUPAC name of 3-butoxy-2-pentylcyclopent-2-en-1-one (CID 10933120) is 3-butoxy-2-pentylcyclopent-2-en-1-one.
What is the SMILES notation for 3-butoxy-2-pentylcyclopent-2-en-1-one?
The canonical SMILES for 3-butoxy-2-pentylcyclopent-2-en-1-one is CCCCCC1=C(OCCCC)CCC1=O.
What is the InChIKey of 3-butoxy-2-pentylcyclopent-2-en-1-one?
The InChIKey is XOXVPJIHQLPCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-5-7-8-12-13(15)9-10-14(12)16-11-6-4-2/h3-11H2,1-2H3.
What are the key properties of 3-butoxy-2-pentylcyclopent-2-en-1-one?
3-butoxy-2-pentylcyclopent-2-en-1-one has a molecular weight of 224.34 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-pentylcyclopent-2-en-1-one is sourced from PubChem (CID 10933120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).