methane;5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one;5-(2-methylpropyl)-3H-furan-2-one;3-propan-2-yl-3H-2-benzofuran-1-one

C47H70O11 — CID 161370483

IUPACmethane;5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one;5-(2-methylpropyl)-3H-furan-2-one;3-propan-2-yl-3H-2-benzofuran-1-one
SMILESC.CC(C)C(C)C1=CCC(=O)O1.CC(C)C1OC(=O)c2ccccc21.CC(C)CC1=CCC(=O)O1.CC1=C(C(C)C(C)C)OC(=O)C1.Cc1oc(=O)oc1CC(C)C
InChIInChI=1S/C11H12O2.C10H16O2.C9H14O2.C8H12O3.C8H12O2.CH4/c1-7(2)10-8-5-3-4-6-9(8)11(12)13-10;1-6(2)8(4)10-7(3)5-9(11)12-10;1-6(2)7(3)8-4-5-9(10)11-8;1-5(2)4-7-6(3)10-8(9)11-7;1-6(2)5-7-3-4-8(9)10-7;/h3-7,10H,1-2H3;6,8H,5H2,1-4H3;4,6-7H,5H2,1-3H3;5H,4H2,1-3H3;3,6H,4-5H2,1-2H3;1H4
InChIKeyVQJYEPSKENCDFL-UHFFFAOYSA-N
MW811.07 g/mol
LogP11.40
Rot. Bonds9

About methane;5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one;5-(2-methylpropyl)-3H-furan-2-one;3-propan-2-yl-3H-2-benzofuran-1-one

methane;5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one;5-(2-methylpropyl)-3H-furan-2-one;3-propan-2-yl-3H-2-benzofuran-1-one (PubChem CID 161370483) has the molecular formula C47H70O11 and a molecular weight of 811.07 g/mol. Its IUPAC name is methane;5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one;5-(2-methylpropyl)-3H-furan-2-one;3-propan-2-yl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Namemethane;5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one;5-(2-methylpropyl)-3H-furan-2-one;3-propan-2-yl-3H-2-benzofuran-1-one
PubChem CID161370483
Molecular FormulaC47H70O11
Molecular Weight811.07 g/mol
Exact Mass810.49
IUPAC Namemethane;5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one;5-(2-methylpropyl)-3H-furan-2-one;3-propan-2-yl-3H-2-benzofuran-1-one
SMILESC.CC(C)C(C)C1=CCC(=O)O1.CC(C)C1OC(=O)c2ccccc21.CC(C)CC1=CCC(=O)O1.CC1=C(C(C)C(C)C)OC(=O)C1.Cc1oc(=O)oc1CC(C)C
InChIInChI=1S/C11H12O2.C10H16O2.C9H14O2.C8H12O3.C8H12O2.CH4/c1-7(2)10-8-5-3-4-6-9(8)11(12)13-10;1-6(2)8(4)10-7(3)5-9(11)12-10;1-6(2)7(3)8-4-5-9(10)11-8;1-5(2)4-7-6(3)10-8(9)11-7;1-6(2)5-7-3-4-8(9)10-7;/h3-7,10H,1-2H3;6,8H,5H2,1-4H3;4,6-7H,5H2,1-3H3;5H,4H2,1-3H3;3,6H,4-5H2,1-2H3;1H4
InChIKeyVQJYEPSKENCDFL-UHFFFAOYSA-N
XLogP11.40
TPSA148.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.07
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methane;5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one;5-(2-methylpropyl)-3H-furan-2-one;3-propan-2-yl-3H-2-benzofuran-1-one 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

Butylphthalide
CID 61361
Butylphthalide, (R)-
CID 9990075
(-)-3-Butylphthalide
CID 11116832
3,3-diisopropyl-2-benzofuran-1(3H)-one
CID 826275
3-Butoxy-3-phenyl-2-benzofuran-1(3H)-one
CID 610685
3-Ethoxy-3-phenyl-2-benzofuran-1(3H)-one
CID 348330
NY 008
CID 192287
1(3h)-Isobenzofuranone, 3-(cyclohexyloxy)-3-phenyl-
CID 246638
3-(hexyloxy)-3-phenyl-2-benzofuran-1(3H)-one
CID 2844887
Spirodilactone
CID 441209
1(3H)-Isobenzofuranone, 3-propyl-
CID 10877663
3-Pentyl-2-benzofuran-1(3H)-one
CID 13860624

Frequently Asked Questions

What is the IUPAC name of methane;5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one;5-(2-methylpropyl)-3H-furan-2-one;3-propan-2-yl-3H-2-benzofuran-1-one?
The IUPAC name of methane;5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one;5-(2-methylpropyl)-3H-furan-2-one;3-propan-2-yl-3H-2-benzofuran-1-one (CID 161370483) is methane;5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one;5-(2-methylpropyl)-3H-furan-2-one;3-propan-2-yl-3H-2-benzofuran-1-one.
What is the SMILES notation for methane;5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one;5-(2-methylpropyl)-3H-furan-2-one;3-propan-2-yl-3H-2-benzofuran-1-one?
The canonical SMILES for methane;5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one;5-(2-methylpropyl)-3H-furan-2-one;3-propan-2-yl-3H-2-benzofuran-1-one is C.CC(C)C(C)C1=CCC(=O)O1.CC(C)C1OC(=O)c2ccccc21.CC(C)CC1=CCC(=O)O1.CC1=C(C(C)C(C)C)OC(=O)C1.Cc1oc(=O)oc1CC(C)C.
What is the InChIKey of methane;5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one;5-(2-methylpropyl)-3H-furan-2-one;3-propan-2-yl-3H-2-benzofuran-1-one?
The InChIKey is VQJYEPSKENCDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C10H16O2.C9H14O2.C8H12O3.C8H12O2.CH4/c1-7(2)10-8-5-3-4-6-9(8)11(12)13-10;1-6(2)8(4)10-7(3)5-9(11)12-10;1-6(2)7(3)8-4-5-9(10)11-8;1-5(2)4-7-6(3)10-8(9)11-7;1-6(2)5-7-3-4-8(9)10-7;/h3-7,10H,1-2H3;6,8H,5H2,1-4H3;4,6-7H,5H2,1-3H3;5H,4H2,1-3H3;3,6H,4-5H2,1-2H3;1H4.
What are the key properties of methane;5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one;5-(2-methylpropyl)-3H-furan-2-one;3-propan-2-yl-3H-2-benzofuran-1-one?
methane;5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one;5-(2-methylpropyl)-3H-furan-2-one;3-propan-2-yl-3H-2-benzofuran-1-one has a molecular weight of 811.07 g/mol, XLogP of 11.40, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(3-methylbutan-2-yl)-3H-furan-2-one;4-methyl-5-(2-methylpropyl)-1,3-dioxol-2-one;5-(2-methylpropyl)-3H-furan-2-one;3-propan-2-yl-3H-2-benzofuran-1-one is sourced from PubChem (CID 161370483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).