3-heptyl-4-(methoxymethyl)-2H-furan-5-one

C13H22O3 — CID 146682476

IUPAC3-heptyl-4-(methoxymethyl)-2H-furan-5-one
SMILESCCCCCCCC1=C(COC)C(=O)OC1
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-11-9-16-13(14)12(11)10-15-2/h3-10H2,1-2H3
InChIKeyISROZPZALHTREC-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.85
Rot. Bonds8

About 3-heptyl-4-(methoxymethyl)-2H-furan-5-one

3-heptyl-4-(methoxymethyl)-2H-furan-5-one (PubChem CID 146682476) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-heptyl-4-(methoxymethyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-heptyl-4-(methoxymethyl)-2H-furan-5-one
PubChem CID146682476
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-heptyl-4-(methoxymethyl)-2H-furan-5-one
SMILESCCCCCCCC1=C(COC)C(=O)OC1
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-11-9-16-13(14)12(11)10-15-2/h3-10H2,1-2H3
InChIKeyISROZPZALHTREC-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-heptyl-4-(methoxymethyl)-2H-furan-5-one?
The IUPAC name of 3-heptyl-4-(methoxymethyl)-2H-furan-5-one (CID 146682476) is 3-heptyl-4-(methoxymethyl)-2H-furan-5-one.
What is the SMILES notation for 3-heptyl-4-(methoxymethyl)-2H-furan-5-one?
The canonical SMILES for 3-heptyl-4-(methoxymethyl)-2H-furan-5-one is CCCCCCCC1=C(COC)C(=O)OC1.
What is the InChIKey of 3-heptyl-4-(methoxymethyl)-2H-furan-5-one?
The InChIKey is ISROZPZALHTREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-5-6-7-8-11-9-16-13(14)12(11)10-15-2/h3-10H2,1-2H3.
What are the key properties of 3-heptyl-4-(methoxymethyl)-2H-furan-5-one?
3-heptyl-4-(methoxymethyl)-2H-furan-5-one has a molecular weight of 226.32 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-4-(methoxymethyl)-2H-furan-5-one is sourced from PubChem (CID 146682476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).