4-heptyl-3-methyl-5-methylidenefuran-2-one

C13H20O2 — CID 86080153

IUPAC4-heptyl-3-methyl-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(C)=C1CCCCCCC
InChIInChI=1S/C13H20O2/c1-4-5-6-7-8-9-12-10(2)13(14)15-11(12)3/h3-9H2,1-2H3
InChIKeyRZSDYTHOYZMGKO-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.73
Rot. Bonds6

About 4-heptyl-3-methyl-5-methylidenefuran-2-one

4-heptyl-3-methyl-5-methylidenefuran-2-one (PubChem CID 86080153) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-heptyl-3-methyl-5-methylidenefuran-2-one.

Molecular Properties

Compound Name4-heptyl-3-methyl-5-methylidenefuran-2-one
PubChem CID86080153
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-heptyl-3-methyl-5-methylidenefuran-2-one
SMILESC=C1OC(=O)C(C)=C1CCCCCCC
InChIInChI=1S/C13H20O2/c1-4-5-6-7-8-9-12-10(2)13(14)15-11(12)3/h3-9H2,1-2H3
InChIKeyRZSDYTHOYZMGKO-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.73
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 4-heptyl-3-methyl-5-methylidenefuran-2-one?
The IUPAC name of 4-heptyl-3-methyl-5-methylidenefuran-2-one (CID 86080153) is 4-heptyl-3-methyl-5-methylidenefuran-2-one.
What is the SMILES notation for 4-heptyl-3-methyl-5-methylidenefuran-2-one?
The canonical SMILES for 4-heptyl-3-methyl-5-methylidenefuran-2-one is C=C1OC(=O)C(C)=C1CCCCCCC.
What is the InChIKey of 4-heptyl-3-methyl-5-methylidenefuran-2-one?
The InChIKey is RZSDYTHOYZMGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-5-6-7-8-9-12-10(2)13(14)15-11(12)3/h3-9H2,1-2H3.
What are the key properties of 4-heptyl-3-methyl-5-methylidenefuran-2-one?
4-heptyl-3-methyl-5-methylidenefuran-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-3-methyl-5-methylidenefuran-2-one is sourced from PubChem (CID 86080153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).