3-(2-ethylheptoxy)cyclopent-2-en-1-one

C14H24O2 — CID 174387586

IUPAC3-(2-ethylheptoxy)cyclopent-2-en-1-one
SMILESCCCCCC(CC)COC1=CC(=O)CC1
InChIInChI=1S/C14H24O2/c1-3-5-6-7-12(4-2)11-16-14-9-8-13(15)10-14/h10,12H,3-9,11H2,1-2H3
InChIKeyIYEVXNBBGGEHSX-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.86
Rot. Bonds8

About 3-(2-ethylheptoxy)cyclopent-2-en-1-one

3-(2-ethylheptoxy)cyclopent-2-en-1-one (PubChem CID 174387586) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-(2-ethylheptoxy)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(2-ethylheptoxy)cyclopent-2-en-1-one
PubChem CID174387586
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-(2-ethylheptoxy)cyclopent-2-en-1-one
SMILESCCCCCC(CC)COC1=CC(=O)CC1
InChIInChI=1S/C14H24O2/c1-3-5-6-7-12(4-2)11-16-14-9-8-13(15)10-14/h10,12H,3-9,11H2,1-2H3
InChIKeyIYEVXNBBGGEHSX-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
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-(2-ethylheptoxy)cyclopent-2-en-1-one?
The IUPAC name of 3-(2-ethylheptoxy)cyclopent-2-en-1-one (CID 174387586) is 3-(2-ethylheptoxy)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(2-ethylheptoxy)cyclopent-2-en-1-one?
The canonical SMILES for 3-(2-ethylheptoxy)cyclopent-2-en-1-one is CCCCCC(CC)COC1=CC(=O)CC1.
What is the InChIKey of 3-(2-ethylheptoxy)cyclopent-2-en-1-one?
The InChIKey is IYEVXNBBGGEHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-5-6-7-12(4-2)11-16-14-9-8-13(15)10-14/h10,12H,3-9,11H2,1-2H3.
What are the key properties of 3-(2-ethylheptoxy)cyclopent-2-en-1-one?
3-(2-ethylheptoxy)cyclopent-2-en-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylheptoxy)cyclopent-2-en-1-one is sourced from PubChem (CID 174387586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).