[1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate

C22H32O5 — CID 131752995

IUPAC[1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(OC(=O)/C(C)=C\C)CC(C(C)C)C2C1CC(=O)C2C(C)OC(C)=O
InChIInChI=1S/C22H32O5/c1-8-12(4)22(25)27-19-10-16(11(2)3)21-17(13(19)5)9-18(24)20(21)14(6)26-15(7)23/h8,11,14,16-17,19-21H,5,9-10H2,1-4,6-7H3/b12-8-
InChIKeyZYTJBCOGBFUTOP-WQLSENKSSA-N
MW376.49 g/mol
LogP3.87
Rot. Bonds5

About [1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate

[1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate (PubChem CID 131752995) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate
PubChem CID131752995
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(OC(=O)/C(C)=C\C)CC(C(C)C)C2C1CC(=O)C2C(C)OC(C)=O
InChIInChI=1S/C22H32O5/c1-8-12(4)22(25)27-19-10-16(11(2)3)21-17(13(19)5)9-18(24)20(21)14(6)26-15(7)23/h8,11,14,16-17,19-21H,5,9-10H2,1-4,6-7H3/b12-8-
InChIKeyZYTJBCOGBFUTOP-WQLSENKSSA-N
XLogP3.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate (CID 131752995) is [1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate is C=C1C(OC(=O)/C(C)=C\C)CC(C(C)C)C2C1CC(=O)C2C(C)OC(C)=O.
What is the InChIKey of [1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is ZYTJBCOGBFUTOP-WQLSENKSSA-N. The full InChI is InChI=1S/C22H32O5/c1-8-12(4)22(25)27-19-10-16(11(2)3)21-17(13(19)5)9-18(24)20(21)14(6)26-15(7)23/h8,11,14,16-17,19-21H,5,9-10H2,1-4,6-7H3/b12-8-.
What are the key properties of [1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate?
[1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 376.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 131752995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).