3,4-dimethyl-2-pentyl-2H-furan-5-one

C11H18O2 — CID 13192443

IUPAC3,4-dimethyl-2-pentyl-2H-furan-5-one
SMILESCCCCCC1OC(=O)C(C)=C1C
InChIInChI=1S/C11H18O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h10H,4-7H2,1-3H3
InChIKeyLRKURLXWGJNWOJ-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.83
Rot. Bonds4

About 3,4-dimethyl-2-pentyl-2H-furan-5-one

3,4-dimethyl-2-pentyl-2H-furan-5-one (PubChem CID 13192443) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3,4-dimethyl-2-pentyl-2H-furan-5-one.

Molecular Properties

Compound Name3,4-dimethyl-2-pentyl-2H-furan-5-one
PubChem CID13192443
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3,4-dimethyl-2-pentyl-2H-furan-5-one
SMILESCCCCCC1OC(=O)C(C)=C1C
InChIInChI=1S/C11H18O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h10H,4-7H2,1-3H3
InChIKeyLRKURLXWGJNWOJ-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.83
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 3,4-dimethyl-2-pentyl-2H-furan-5-one?
The IUPAC name of 3,4-dimethyl-2-pentyl-2H-furan-5-one (CID 13192443) is 3,4-dimethyl-2-pentyl-2H-furan-5-one.
What is the SMILES notation for 3,4-dimethyl-2-pentyl-2H-furan-5-one?
The canonical SMILES for 3,4-dimethyl-2-pentyl-2H-furan-5-one is CCCCCC1OC(=O)C(C)=C1C.
What is the InChIKey of 3,4-dimethyl-2-pentyl-2H-furan-5-one?
The InChIKey is LRKURLXWGJNWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h10H,4-7H2,1-3H3.
What are the key properties of 3,4-dimethyl-2-pentyl-2H-furan-5-one?
3,4-dimethyl-2-pentyl-2H-furan-5-one has a molecular weight of 182.26 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-pentyl-2H-furan-5-one is sourced from PubChem (CID 13192443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).