methyl 3-heptyl-5-methyl-2,5-dihydrofuran-2-carboxylate

C14H24O3 — CID 14665660

IUPACmethyl 3-heptyl-5-methyl-2,5-dihydrofuran-2-carboxylate
SMILESCCCCCCCC1=CC(C)OC1C(=O)OC
InChIInChI=1S/C14H24O3/c1-4-5-6-7-8-9-12-10-11(2)17-13(12)14(15)16-3/h10-11,13H,4-9H2,1-3H3
InChIKeyRRWGDBSKHLQMLT-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.23
Rot. Bonds7

About methyl 3-heptyl-5-methyl-2,5-dihydrofuran-2-carboxylate

methyl 3-heptyl-5-methyl-2,5-dihydrofuran-2-carboxylate (PubChem CID 14665660) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is methyl 3-heptyl-5-methyl-2,5-dihydrofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-heptyl-5-methyl-2,5-dihydrofuran-2-carboxylate
PubChem CID14665660
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namemethyl 3-heptyl-5-methyl-2,5-dihydrofuran-2-carboxylate
SMILESCCCCCCCC1=CC(C)OC1C(=O)OC
InChIInChI=1S/C14H24O3/c1-4-5-6-7-8-9-12-10-11(2)17-13(12)14(15)16-3/h10-11,13H,4-9H2,1-3H3
InChIKeyRRWGDBSKHLQMLT-UHFFFAOYSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-heptyl-5-methyl-2,5-dihydrofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-heptyl-5-methyl-2,5-dihydrofuran-2-carboxylate?
The IUPAC name of methyl 3-heptyl-5-methyl-2,5-dihydrofuran-2-carboxylate (CID 14665660) is methyl 3-heptyl-5-methyl-2,5-dihydrofuran-2-carboxylate.
What is the SMILES notation for methyl 3-heptyl-5-methyl-2,5-dihydrofuran-2-carboxylate?
The canonical SMILES for methyl 3-heptyl-5-methyl-2,5-dihydrofuran-2-carboxylate is CCCCCCCC1=CC(C)OC1C(=O)OC.
What is the InChIKey of methyl 3-heptyl-5-methyl-2,5-dihydrofuran-2-carboxylate?
The InChIKey is RRWGDBSKHLQMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-5-6-7-8-9-12-10-11(2)17-13(12)14(15)16-3/h10-11,13H,4-9H2,1-3H3.
What are the key properties of methyl 3-heptyl-5-methyl-2,5-dihydrofuran-2-carboxylate?
methyl 3-heptyl-5-methyl-2,5-dihydrofuran-2-carboxylate has a molecular weight of 240.34 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-heptyl-5-methyl-2,5-dihydrofuran-2-carboxylate is sourced from PubChem (CID 14665660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).