2-methylpropyl (2Z)-2-[(3aS,7aS)-3a-methyl-7a-(2-methylpropoxy)-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate

C19H30O5 — CID 177385911

IUPAC2-methylpropyl (2Z)-2-[(3aS,7aS)-3a-methyl-7a-(2-methylpropoxy)-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate
SMILESCC(C)COC(=O)/C=C1/C[C@@]2(C)C(=O)CCC[C@]2(OCC(C)C)O1
InChIInChI=1S/C19H30O5/c1-13(2)11-22-17(21)9-15-10-18(5)16(20)7-6-8-19(18,24-15)23-12-14(3)4/h9,13-14H,6-8,10-12H2,1-5H3/b15-9-/t18-,19-/m0/s1
InChIKeyIXPKMXPCCSSLHI-IZTOIUIQSA-N
MW338.44 g/mol
LogP3.62
Rot. Bonds6

About 2-methylpropyl (2Z)-2-[(3aS,7aS)-3a-methyl-7a-(2-methylpropoxy)-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate

2-methylpropyl (2Z)-2-[(3aS,7aS)-3a-methyl-7a-(2-methylpropoxy)-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate (PubChem CID 177385911) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-methylpropyl (2Z)-2-[(3aS,7aS)-3a-methyl-7a-(2-methylpropoxy)-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate.

Molecular Properties

Compound Name2-methylpropyl (2Z)-2-[(3aS,7aS)-3a-methyl-7a-(2-methylpropoxy)-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate
PubChem CID177385911
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name2-methylpropyl (2Z)-2-[(3aS,7aS)-3a-methyl-7a-(2-methylpropoxy)-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate
SMILESCC(C)COC(=O)/C=C1/C[C@@]2(C)C(=O)CCC[C@]2(OCC(C)C)O1
InChIInChI=1S/C19H30O5/c1-13(2)11-22-17(21)9-15-10-18(5)16(20)7-6-8-19(18,24-15)23-12-14(3)4/h9,13-14H,6-8,10-12H2,1-5H3/b15-9-/t18-,19-/m0/s1
InChIKeyIXPKMXPCCSSLHI-IZTOIUIQSA-N
XLogP3.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2E)-2-[(3aS,7aR)-3a-methyl-4-oxo-7a-propan-2-yloxy-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate
CID 101237282
2-methylpropyl (2E)-2-[(1R,3R,5R)-3-ethenyl-6-bicyclo[3.2.0]heptanylidene]acetate
CID 129304454
methyl (2E,3aR,7aS)-7a-methoxy-2-(2-methoxy-2-oxoethylidene)-4,5,6,7-tetrahydro-3H-1-benzofuran-3a-carboxylate
CID 11437571
(1-methylcyclopentyl) 2-methylpropyl carbonate
CID 54223354
[(2S)-2-[(1R,3aR,7aR)-3a,7a-dimethyl-4-oxo-1,2,3,5,6,7-hexahydroinden-1-yl]propyl] acetate
CID 78357896
4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate
CID 91695848
tetrakis(2-methylpropyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 23444116
cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)
CID 102058822
bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate
CID 5385496
(1-aminocyclopentyl)methyl 2-methylpropyl carbonate
CID 79337036
4-O-(2-methylidene-6-oxo-3H-pyridin-5-yl) 1-O-(2-methylpropyl) (E)-but-2-enedioate
CID 159477780
[1-(2-methylpropoxycarbonylamino)cyclohexyl] formate
CID 57323212

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2Z)-2-[(3aS,7aS)-3a-methyl-7a-(2-methylpropoxy)-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate?
The IUPAC name of 2-methylpropyl (2Z)-2-[(3aS,7aS)-3a-methyl-7a-(2-methylpropoxy)-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate (CID 177385911) is 2-methylpropyl (2Z)-2-[(3aS,7aS)-3a-methyl-7a-(2-methylpropoxy)-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate.
What is the SMILES notation for 2-methylpropyl (2Z)-2-[(3aS,7aS)-3a-methyl-7a-(2-methylpropoxy)-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate?
The canonical SMILES for 2-methylpropyl (2Z)-2-[(3aS,7aS)-3a-methyl-7a-(2-methylpropoxy)-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate is CC(C)COC(=O)/C=C1/C[C@@]2(C)C(=O)CCC[C@]2(OCC(C)C)O1.
What is the InChIKey of 2-methylpropyl (2Z)-2-[(3aS,7aS)-3a-methyl-7a-(2-methylpropoxy)-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate?
The InChIKey is IXPKMXPCCSSLHI-IZTOIUIQSA-N. The full InChI is InChI=1S/C19H30O5/c1-13(2)11-22-17(21)9-15-10-18(5)16(20)7-6-8-19(18,24-15)23-12-14(3)4/h9,13-14H,6-8,10-12H2,1-5H3/b15-9-/t18-,19-/m0/s1.
What are the key properties of 2-methylpropyl (2Z)-2-[(3aS,7aS)-3a-methyl-7a-(2-methylpropoxy)-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate?
2-methylpropyl (2Z)-2-[(3aS,7aS)-3a-methyl-7a-(2-methylpropoxy)-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate has a molecular weight of 338.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2Z)-2-[(3aS,7aS)-3a-methyl-7a-(2-methylpropoxy)-4-oxo-3,5,6,7-tetrahydro-1-benzofuran-2-ylidene]acetate is sourced from PubChem (CID 177385911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).