[4-(6-methylheptyl)-2,5-dioxofuran-3-yl] prop-2-enoate

C15H20O5 — CID 140986692

IUPAC[4-(6-methylheptyl)-2,5-dioxofuran-3-yl] prop-2-enoate
SMILESC=CC(=O)OC1=C(CCCCCC(C)C)C(=O)OC1=O
InChIInChI=1S/C15H20O5/c1-4-12(16)19-13-11(14(17)20-15(13)18)9-7-5-6-8-10(2)3/h4,10H,1,5-9H2,2-3H3
InChIKeyRMZKYJKOXUSGQN-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.66
Rot. Bonds8

About [4-(6-methylheptyl)-2,5-dioxofuran-3-yl] prop-2-enoate

[4-(6-methylheptyl)-2,5-dioxofuran-3-yl] prop-2-enoate (PubChem CID 140986692) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is [4-(6-methylheptyl)-2,5-dioxofuran-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-(6-methylheptyl)-2,5-dioxofuran-3-yl] prop-2-enoate
PubChem CID140986692
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name[4-(6-methylheptyl)-2,5-dioxofuran-3-yl] prop-2-enoate
SMILESC=CC(=O)OC1=C(CCCCCC(C)C)C(=O)OC1=O
InChIInChI=1S/C15H20O5/c1-4-12(16)19-13-11(14(17)20-15(13)18)9-7-5-6-8-10(2)3/h4,10H,1,5-9H2,2-3H3
InChIKeyRMZKYJKOXUSGQN-UHFFFAOYSA-N
XLogP2.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-(6-methylheptyl)-2,5-dioxofuran-3-yl] prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-2-carboxylate
CID 101572767
5-Cyclohex-1-enyl-5-methyl-4-oxo-4,5-dihydro-furan-2-carboxylic acid methyl ester
CID 11310903
Methyl 5-cyclopentyl-5-methyl-4-oxofuran-2-carboxylate
CID 11401831
5-Cyclohexyl-4,5-dihydro-4-oxo-5-propylfuran-2-carboxylic acid methyl ester
CID 53830695
ethyl (3S,4S)-3-decyl-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate
CID 59445839
(2,5-dioxofuran-3-yl) (9Z,12Z)-octadeca-9,12-dienoate
CID 88737585
(E)-2-pentyl-3-prop-2-enoyloxybut-2-enedioic acid
CID 174497789
(4-Hexyl-2,5-dioxofuran-3-yl) acetate
CID 175248097
Methyl 5-(cyclopenten-1-yl)-5-methyl-4-oxofuran-2-carboxylate
CID 16124951
ethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate
CID 102257111
ethyl 4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-(3-methylbutyl)-3-(2-methylpropyl)-5-oxofuran-2-carboxylate
CID 102273424
14-O-[2-(cyclohexanecarbonyloxy)tridec-2-enoyl] 1-O-dodecanoyl tetradecanedioate
CID 173173938

Frequently Asked Questions

What is the IUPAC name of [4-(6-methylheptyl)-2,5-dioxofuran-3-yl] prop-2-enoate?
The IUPAC name of [4-(6-methylheptyl)-2,5-dioxofuran-3-yl] prop-2-enoate (CID 140986692) is [4-(6-methylheptyl)-2,5-dioxofuran-3-yl] prop-2-enoate.
What is the SMILES notation for [4-(6-methylheptyl)-2,5-dioxofuran-3-yl] prop-2-enoate?
The canonical SMILES for [4-(6-methylheptyl)-2,5-dioxofuran-3-yl] prop-2-enoate is C=CC(=O)OC1=C(CCCCCC(C)C)C(=O)OC1=O.
What is the InChIKey of [4-(6-methylheptyl)-2,5-dioxofuran-3-yl] prop-2-enoate?
The InChIKey is RMZKYJKOXUSGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-12(16)19-13-11(14(17)20-15(13)18)9-7-5-6-8-10(2)3/h4,10H,1,5-9H2,2-3H3.
What are the key properties of [4-(6-methylheptyl)-2,5-dioxofuran-3-yl] prop-2-enoate?
[4-(6-methylheptyl)-2,5-dioxofuran-3-yl] prop-2-enoate has a molecular weight of 280.32 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methylheptyl)-2,5-dioxofuran-3-yl] prop-2-enoate is sourced from PubChem (CID 140986692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).