2-heptoxy-3-methylcyclopent-2-en-1-one

C13H22O2 — CID 3024017

IUPAC2-heptoxy-3-methylcyclopent-2-en-1-one
SMILESCCCCCCCOC1=C(C)CCC1=O
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-10-15-13-11(2)8-9-12(13)14/h3-10H2,1-2H3
InChIKeyDTNSBJIEHMLBJE-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.61
Rot. Bonds7

About 2-heptoxy-3-methylcyclopent-2-en-1-one

2-heptoxy-3-methylcyclopent-2-en-1-one (PubChem CID 3024017) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-heptoxy-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-heptoxy-3-methylcyclopent-2-en-1-one
PubChem CID3024017
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-heptoxy-3-methylcyclopent-2-en-1-one
SMILESCCCCCCCOC1=C(C)CCC1=O
InChIInChI=1S/C13H22O2/c1-3-4-5-6-7-10-15-13-11(2)8-9-12(13)14/h3-10H2,1-2H3
InChIKeyDTNSBJIEHMLBJE-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.61
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 2-heptoxy-3-methylcyclopent-2-en-1-one?
The IUPAC name of 2-heptoxy-3-methylcyclopent-2-en-1-one (CID 3024017) is 2-heptoxy-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for 2-heptoxy-3-methylcyclopent-2-en-1-one?
The canonical SMILES for 2-heptoxy-3-methylcyclopent-2-en-1-one is CCCCCCCOC1=C(C)CCC1=O.
What is the InChIKey of 2-heptoxy-3-methylcyclopent-2-en-1-one?
The InChIKey is DTNSBJIEHMLBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-5-6-7-10-15-13-11(2)8-9-12(13)14/h3-10H2,1-2H3.
What are the key properties of 2-heptoxy-3-methylcyclopent-2-en-1-one?
2-heptoxy-3-methylcyclopent-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptoxy-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 3024017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).