6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one

C15H22O3 — CID 85264591

IUPAC6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
SMILESC=C1C(=O)OC2CC(C)(CCCC(C)=O)CCC12
InChIInChI=1S/C15H22O3/c1-10(16)5-4-7-15(3)8-6-12-11(2)14(17)18-13(12)9-15/h12-13H,2,4-9H2,1,3H3
InChIKeySDBXBJLDEPNBHF-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.03
Rot. Bonds4

About 6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one

6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one (PubChem CID 85264591) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one.

Molecular Properties

Compound Name6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
PubChem CID85264591
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
SMILESC=C1C(=O)OC2CC(C)(CCCC(C)=O)CCC12
InChIInChI=1S/C15H22O3/c1-10(16)5-4-7-15(3)8-6-12-11(2)14(17)18-13(12)9-15/h12-13H,2,4-9H2,1,3H3
InChIKeySDBXBJLDEPNBHF-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3aR,4aS,5R,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
CID 124708380
(3aS,4aR,5R,5aS,6aS)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
CID 11776781
(3aS,5R,5aR,8R,8aS,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 636769
(3aS,5R,8R,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 22297379
(3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one
CID 50987474
(3aR,5R,6R,7aS)-6-ethenyl-6-methyl-3-methylidene-5-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 163100038
(3aR,4aR,5R,8aS,9aR)-5,8a-dimethyl-3-methylidene-4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-2-one
CID 162926261
(3aR,4aS,7aR,8aR)-4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione
CID 162900926
(3aR,5S,5aR,8S,8aS,9aR)-8,8a-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 163023391
6-hydroperoxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162873231
(1S,3R,7R,9R,10S,13R)-9,10-dimethyl-6-methylidene-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one
CID 14357574
(1S,3S,5R,9S,11R)-9-hydroxy-3-methyl-8,12-dimethylidene-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-13-one
CID 163192905

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
The IUPAC name of 6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one (CID 85264591) is 6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one.
What is the SMILES notation for 6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
The canonical SMILES for 6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one is C=C1C(=O)OC2CC(C)(CCCC(C)=O)CCC12.
What is the InChIKey of 6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
The InChIKey is SDBXBJLDEPNBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(16)5-4-7-15(3)8-6-12-11(2)14(17)18-13(12)9-15/h12-13H,2,4-9H2,1,3H3.
What are the key properties of 6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one?
6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one has a molecular weight of 250.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one is sourced from PubChem (CID 85264591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).