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

C18H26O4 — CID 169408934

IUPACbutyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/[C@]12C=CCC[C@@]1(CCC)CC(=O)O2
InChIInChI=1S/C18H26O4/c1-3-5-13-21-15(19)8-12-18-11-7-6-10-17(18,9-4-2)14-16(20)22-18/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3/b12-8+/t17-,18+/m0/s1
InChIKeyJCVLQLPGUVPBJV-QGWFOHBRSA-N
MW306.40 g/mol
LogP3.71
Rot. Bonds7

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

butyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate (PubChem CID 169408934) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is butyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
PubChem CID169408934
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namebutyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/[C@]12C=CCC[C@@]1(CCC)CC(=O)O2
InChIInChI=1S/C18H26O4/c1-3-5-13-21-15(19)8-12-18-11-7-6-10-17(18,9-4-2)14-16(20)22-18/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3/b12-8+/t17-,18+/m0/s1
InChIKeyJCVLQLPGUVPBJV-QGWFOHBRSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl (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 butyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate (CID 169408934) is butyl (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 butyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate is CCCCOC(=O)/C=C/[C@]12C=CCC[C@@]1(CCC)CC(=O)O2.
What is the InChIKey of butyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The InChIKey is JCVLQLPGUVPBJV-QGWFOHBRSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-5-13-21-15(19)8-12-18-11-7-6-10-17(18,9-4-2)14-16(20)22-18/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3/b12-8+/t17-,18+/m0/s1.
What are the key properties of butyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
butyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate has a molecular weight of 306.40 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate is sourced from PubChem (CID 169408934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).