methyl 2-acetyl-5-methyl-3-[(E)-prop-1-enyl]-2,3-dihydrofuran-4-carboxylate

C12H16O4 — CID 10878800

IUPACmethyl 2-acetyl-5-methyl-3-[(E)-prop-1-enyl]-2,3-dihydrofuran-4-carboxylate
SMILESC/C=C/C1C(C(=O)OC)=C(C)OC1C(C)=O
InChIInChI=1S/C12H16O4/c1-5-6-9-10(12(14)15-4)8(3)16-11(9)7(2)13/h5-6,9,11H,1-4H3/b6-5+
InChIKeyWCTLSVVSZMAAAF-AATRIKPKSA-N
MW224.26 g/mol
LogP1.61
Rot. Bonds3

About methyl 2-acetyl-5-methyl-3-[(E)-prop-1-enyl]-2,3-dihydrofuran-4-carboxylate

methyl 2-acetyl-5-methyl-3-[(E)-prop-1-enyl]-2,3-dihydrofuran-4-carboxylate (PubChem CID 10878800) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 2-acetyl-5-methyl-3-[(E)-prop-1-enyl]-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-5-methyl-3-[(E)-prop-1-enyl]-2,3-dihydrofuran-4-carboxylate
PubChem CID10878800
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 2-acetyl-5-methyl-3-[(E)-prop-1-enyl]-2,3-dihydrofuran-4-carboxylate
SMILESC/C=C/C1C(C(=O)OC)=C(C)OC1C(C)=O
InChIInChI=1S/C12H16O4/c1-5-6-9-10(12(14)15-4)8(3)16-11(9)7(2)13/h5-6,9,11H,1-4H3/b6-5+
InChIKeyWCTLSVVSZMAAAF-AATRIKPKSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,6Z,10Z,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione
CID 101672369
(3aS,4R,6Z,10Z,11aS)-6,10-dimethyl-4-(2-methylbutoxy)-3-methylidene-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione
CID 101672370
[(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 102065182
[(3aR,4S,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162892562
[(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-2,5-dioxo-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 163191016
Methyl 2-methyl-6-oxo-3a,4,5,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
CID 73030531
Methyl 2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 13459708
methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 13459709
methyl (3aS,7aS)-2-butyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 134900409
methyl (3aR,7aR)-2-(4-methylpent-3-enyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 134972666
Ethyl 3-(2,5-dimethyl-3-oxofuran-2-yl)propanoate
CID 146018828
2-Cyclopentene-1-acetic acid, 5-(acetyloxy)-2-(methoxycarbonyl)-, methyl ester
CID 539993

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-5-methyl-3-[(E)-prop-1-enyl]-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of methyl 2-acetyl-5-methyl-3-[(E)-prop-1-enyl]-2,3-dihydrofuran-4-carboxylate (CID 10878800) is methyl 2-acetyl-5-methyl-3-[(E)-prop-1-enyl]-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for methyl 2-acetyl-5-methyl-3-[(E)-prop-1-enyl]-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for methyl 2-acetyl-5-methyl-3-[(E)-prop-1-enyl]-2,3-dihydrofuran-4-carboxylate is C/C=C/C1C(C(=O)OC)=C(C)OC1C(C)=O.
What is the InChIKey of methyl 2-acetyl-5-methyl-3-[(E)-prop-1-enyl]-2,3-dihydrofuran-4-carboxylate?
The InChIKey is WCTLSVVSZMAAAF-AATRIKPKSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-6-9-10(12(14)15-4)8(3)16-11(9)7(2)13/h5-6,9,11H,1-4H3/b6-5+.
What are the key properties of methyl 2-acetyl-5-methyl-3-[(E)-prop-1-enyl]-2,3-dihydrofuran-4-carboxylate?
methyl 2-acetyl-5-methyl-3-[(E)-prop-1-enyl]-2,3-dihydrofuran-4-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-5-methyl-3-[(E)-prop-1-enyl]-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 10878800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).