ethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate

C26H42O7 — CID 102257111

IUPACethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate
SMILESCCCCCCCCC1(C(=O)OCC)OC(=O)C(O/C=C/C(=O)OC)=C1CCCCCCC
InChIInChI=1S/C26H42O7/c1-5-8-10-12-14-16-19-26(25(29)31-7-3)21(17-15-13-11-9-6-2)23(24(28)33-26)32-20-18-22(27)30-4/h18,20H,5-17,19H2,1-4H3/b20-18+
InChIKeyYHKBPNBROHDDJJ-CZIZESTLSA-N
MW466.62 g/mol
LogP5.91
Rot. Bonds18

About ethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate

ethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate (PubChem CID 102257111) has the molecular formula C26H42O7 and a molecular weight of 466.62 g/mol. Its IUPAC name is ethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate
PubChem CID102257111
Molecular FormulaC26H42O7
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Nameethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate
SMILESCCCCCCCCC1(C(=O)OCC)OC(=O)C(O/C=C/C(=O)OC)=C1CCCCCCC
InChIInChI=1S/C26H42O7/c1-5-8-10-12-14-16-19-26(25(29)31-7-3)21(17-15-13-11-9-6-2)23(24(28)33-26)32-20-18-22(27)30-4/h18,20H,5-17,19H2,1-4H3/b20-18+
InChIKeyYHKBPNBROHDDJJ-CZIZESTLSA-N
XLogP5.91
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Nikkol VC-IP
CID 10260680
Octadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089172
Icos-11-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089173
Docos-13-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089174
2,2-Dimethyl-tetradecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089181
Hexadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 44266372
Tetrakis(2-hexyldecyl) ascorbate
CID 76191235
4,5,6-Tri-O-acetyl hygrophorone A12
CID 11235980
4,5,6-Tri-O-acetyl hygrophorone B14
CID 11271282
[(2S,6R)-6-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-2-yl]methyl (Z)-octadec-9-enoate
CID 15024570
ethyl 4-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-cyclopenta[b]pyran-2-carboxylate
CID 101572767
1-O-ethyl 8-O-methyl (2E,4E)-7-hydroxy-7-nonylocta-2,4-dienedioate
CID 134958207

Frequently Asked Questions

What is the IUPAC name of ethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate?
The IUPAC name of ethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate (CID 102257111) is ethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate?
The canonical SMILES for ethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate is CCCCCCCCC1(C(=O)OCC)OC(=O)C(O/C=C/C(=O)OC)=C1CCCCCCC.
What is the InChIKey of ethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate?
The InChIKey is YHKBPNBROHDDJJ-CZIZESTLSA-N. The full InChI is InChI=1S/C26H42O7/c1-5-8-10-12-14-16-19-26(25(29)31-7-3)21(17-15-13-11-9-6-2)23(24(28)33-26)32-20-18-22(27)30-4/h18,20H,5-17,19H2,1-4H3/b20-18+.
What are the key properties of ethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate?
ethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate has a molecular weight of 466.62 g/mol, XLogP of 5.91, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-heptyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-2-octyl-5-oxofuran-2-carboxylate is sourced from PubChem (CID 102257111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).