ethyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate

C16H22O4 — CID 169408928

IUPACethyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
SMILESCCC[C@@]12CCC=C[C@]1(/C=C/C(=O)OCC)OC(=O)C2
InChIInChI=1S/C16H22O4/c1-3-8-15-9-5-6-10-16(15,20-14(18)12-15)11-7-13(17)19-4-2/h6-7,10-11H,3-5,8-9,12H2,1-2H3/b11-7+/t15-,16+/m0/s1
InChIKeyOIHXOJBNDRKQLK-YWUZZIELSA-N
MW278.35 g/mol
LogP2.93
Rot. Bonds5

About ethyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate

ethyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate (PubChem CID 169408928) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
PubChem CID169408928
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Nameethyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
SMILESCCC[C@@]12CCC=C[C@]1(/C=C/C(=O)OCC)OC(=O)C2
InChIInChI=1S/C16H22O4/c1-3-8-15-9-5-6-10-16(15,20-14(18)12-15)11-7-13(17)19-4-2/h6-7,10-11H,3-5,8-9,12H2,1-2H3/b11-7+/t15-,16+/m0/s1
InChIKeyOIHXOJBNDRKQLK-YWUZZIELSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.93
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'}

Analyze ethyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(1Z)-1-[(3aR,7aR)-3a,7a-dimethyl-5-oxo-4H-1-benzofuran-3-ylidene]ethyl] acetate
CID 70687090
(3aR,7aR)-3a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-4,7a-dihydro-3H-1-benzofuran-2,5-dione
CID 14259037
4,4,7a-Trimethyl (3h)-benzofuranone
CID 70541268
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-((3aS,7aR)-2-oxo-3a-propyl-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408935
(3aR,4S,7aS)-4-methyl-4-(4-methylpent-3-enyl)-3,3a,5,7a-tetrahydro-1-benzofuran-2-one
CID 25258322
4,4,6-Trimethyl-9-oxabicyclo[4.3.0]non-2-en-8-one
CID 71345191
Di-t-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione
CID 129854881
ethyl (2Z)-2-[(3aR,7aR)-7a-ethenyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]acetate
CID 134968073
ethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 134973566
tert-butyl (E)-5-[(5R,8S)-8-iodo-5-methyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-en-1-yl]pent-2-enoate
CID 135079476
(3aS,7aS)-3a-methyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408879
(3aS,7aS)-3a-ethyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408886

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate (CID 169408928) is ethyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate is CCC[C@@]12CCC=C[C@]1(/C=C/C(=O)OCC)OC(=O)C2.
What is the InChIKey of ethyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The InChIKey is OIHXOJBNDRKQLK-YWUZZIELSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-8-15-9-5-6-10-16(15,20-14(18)12-15)11-7-13(17)19-4-2/h6-7,10-11H,3-5,8-9,12H2,1-2H3/b11-7+/t15-,16+/m0/s1.
What are the key properties of ethyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
ethyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate has a molecular weight of 278.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate is sourced from PubChem (CID 169408928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).