(3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate

C13H18O4 — CID 118504396

IUPAC(3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CCCCC1OC(=O)C2C
InChIInChI=1S/C13H18O4/c1-8(2)11(14)17-13-7-5-4-6-10(13)16-12(15)9(13)3/h9-10H,1,4-7H2,2-3H3
InChIKeySKNIQBLVQDTTLQ-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.98
Rot. Bonds2

About (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate

(3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate (PubChem CID 118504396) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate
PubChem CID118504396
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CCCCC1OC(=O)C2C
InChIInChI=1S/C13H18O4/c1-8(2)11(14)17-13-7-5-4-6-10(13)16-12(15)9(13)3/h9-10H,1,4-7H2,2-3H3
InChIKeySKNIQBLVQDTTLQ-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-3-methylidene-2-oxo-1-oxaspiro[4.5]decan-4-yl] acetate
CID 44382519
(2-Oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-(trifluoromethyl)prop-2-enoate
CID 118504400
[1-(5-Oxooxolan-3-yl)cyclohexyl] 2-methylprop-2-enoate
CID 57554207
[1-(2-Oxooxolan-3-yl)cyclohexyl] 2-methylprop-2-enoate
CID 57554213
(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylprop-2-enoate
CID 59711485
(3,4-Dimethyl-2-oxo-1-oxaspiro[4.4]nonan-4-yl) 2-methylprop-2-enoate
CID 118501640
(4-Methyl-1-oxo-2-oxaspiro[4.5]decan-4-yl) 2-methylprop-2-enoate
CID 118501647
(3-Methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) acetate
CID 118504351
2-Oxohexahydrobenzofuran-3a(4H)-yl methacrylate
CID 118504392
(3,3-dimethyl-2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-3a-yl) 2-methylprop-2-enoate
CID 118504397
(2-Oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) prop-2-enoate
CID 118504398
3-(2-Methylprop-2-enoyloxy)-2-oxo-1-oxaspiro[4.5]decane-4-carboxylic acid
CID 140047064

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate?
The IUPAC name of (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate (CID 118504396) is (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC12CCCCC1OC(=O)C2C.
What is the InChIKey of (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate?
The InChIKey is SKNIQBLVQDTTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(2)11(14)17-13-7-5-4-6-10(13)16-12(15)9(13)3/h9-10H,1,4-7H2,2-3H3.
What are the key properties of (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate?
(3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate has a molecular weight of 238.28 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 118504396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).