2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 3-methylpent-2-enoate

C19H22O4 — CID 163157267

IUPAC2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 3-methylpent-2-enoate
SMILESC=C(COC(=O)C=C(C)CC)[C@H]1Cc2cc(C(C)=O)ccc2O1
InChIInChI=1S/C19H22O4/c1-5-12(2)8-19(21)22-11-13(3)18-10-16-9-15(14(4)20)6-7-17(16)23-18/h6-9,18H,3,5,10-11H2,1-2,4H3/t18-/m1/s1
InChIKeyPPMKJIQJTSMNTI-GOSISDBHSA-N
MW314.38 g/mol
LogP3.65
Rot. Bonds6

About 2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 3-methylpent-2-enoate

2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 3-methylpent-2-enoate (PubChem CID 163157267) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 3-methylpent-2-enoate.

Molecular Properties

Compound Name2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 3-methylpent-2-enoate
PubChem CID163157267
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 3-methylpent-2-enoate
SMILESC=C(COC(=O)C=C(C)CC)[C@H]1Cc2cc(C(C)=O)ccc2O1
InChIInChI=1S/C19H22O4/c1-5-12(2)8-19(21)22-11-13(3)18-10-16-9-15(14(4)20)6-7-17(16)23-18/h6-9,18H,3,5,10-11H2,1-2,4H3/t18-/m1/s1
InChIKeyPPMKJIQJTSMNTI-GOSISDBHSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 3-methylpent-2-enoate?
The IUPAC name of 2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 3-methylpent-2-enoate (CID 163157267) is 2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 3-methylpent-2-enoate.
What is the SMILES notation for 2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 3-methylpent-2-enoate?
The canonical SMILES for 2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 3-methylpent-2-enoate is C=C(COC(=O)C=C(C)CC)[C@H]1Cc2cc(C(C)=O)ccc2O1.
What is the InChIKey of 2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 3-methylpent-2-enoate?
The InChIKey is PPMKJIQJTSMNTI-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22O4/c1-5-12(2)8-19(21)22-11-13(3)18-10-16-9-15(14(4)20)6-7-17(16)23-18/h6-9,18H,3,5,10-11H2,1-2,4H3/t18-/m1/s1.
What are the key properties of 2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 3-methylpent-2-enoate?
2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 3-methylpent-2-enoate has a molecular weight of 314.38 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl 3-methylpent-2-enoate is sourced from PubChem (CID 163157267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).