3-methoxy-2-octan-2-ylcyclopent-2-en-1-one

C14H24O2 — CID 170699645

IUPAC3-methoxy-2-octan-2-ylcyclopent-2-en-1-one
SMILESCCCCCCC(C)C1=C(OC)CCC1=O
InChIInChI=1S/C14H24O2/c1-4-5-6-7-8-11(2)14-12(15)9-10-13(14)16-3/h11H,4-10H2,1-3H3
InChIKeyNPFRSMSMTPMZLG-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.86
Rot. Bonds7

About 3-methoxy-2-octan-2-ylcyclopent-2-en-1-one

3-methoxy-2-octan-2-ylcyclopent-2-en-1-one (PubChem CID 170699645) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-methoxy-2-octan-2-ylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-methoxy-2-octan-2-ylcyclopent-2-en-1-one
PubChem CID170699645
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-methoxy-2-octan-2-ylcyclopent-2-en-1-one
SMILESCCCCCCC(C)C1=C(OC)CCC1=O
InChIInChI=1S/C14H24O2/c1-4-5-6-7-8-11(2)14-12(15)9-10-13(14)16-3/h11H,4-10H2,1-3H3
InChIKeyNPFRSMSMTPMZLG-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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-methoxy-2-octan-2-ylcyclopent-2-en-1-one?
The IUPAC name of 3-methoxy-2-octan-2-ylcyclopent-2-en-1-one (CID 170699645) is 3-methoxy-2-octan-2-ylcyclopent-2-en-1-one.
What is the SMILES notation for 3-methoxy-2-octan-2-ylcyclopent-2-en-1-one?
The canonical SMILES for 3-methoxy-2-octan-2-ylcyclopent-2-en-1-one is CCCCCCC(C)C1=C(OC)CCC1=O.
What is the InChIKey of 3-methoxy-2-octan-2-ylcyclopent-2-en-1-one?
The InChIKey is NPFRSMSMTPMZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-4-5-6-7-8-11(2)14-12(15)9-10-13(14)16-3/h11H,4-10H2,1-3H3.
What are the key properties of 3-methoxy-2-octan-2-ylcyclopent-2-en-1-one?
3-methoxy-2-octan-2-ylcyclopent-2-en-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-octan-2-ylcyclopent-2-en-1-one is sourced from PubChem (CID 170699645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).