ethyl (2E)-4,4,5-trimethylhepta-2,6-dienoate;ethyl 4,4,5-trimethylhept-6-enoate

C24H42O4 — CID 161477638

IUPACethyl (2E)-4,4,5-trimethylhepta-2,6-dienoate;ethyl 4,4,5-trimethylhept-6-enoate
SMILESC=CC(C)C(C)(C)/C=C/C(=O)OCC.C=CC(C)C(C)(C)CCC(=O)OCC
InChIInChI=1S/C12H22O2.C12H20O2/c2*1-6-10(3)12(4,5)9-8-11(13)14-7-2/h6,10H,1,7-9H2,2-5H3;6,8-10H,1,7H2,2-5H3/b;9-8+
InChIKeyWDXRULDBEZMPNJ-RJDPJKJLSA-N
MW394.60 g/mol
LogP6.13
Rot. Bonds11

About ethyl (2E)-4,4,5-trimethylhepta-2,6-dienoate;ethyl 4,4,5-trimethylhept-6-enoate

ethyl (2E)-4,4,5-trimethylhepta-2,6-dienoate;ethyl 4,4,5-trimethylhept-6-enoate (PubChem CID 161477638) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is ethyl (2E)-4,4,5-trimethylhepta-2,6-dienoate;ethyl 4,4,5-trimethylhept-6-enoate.

Molecular Properties

Compound Nameethyl (2E)-4,4,5-trimethylhepta-2,6-dienoate;ethyl 4,4,5-trimethylhept-6-enoate
PubChem CID161477638
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Nameethyl (2E)-4,4,5-trimethylhepta-2,6-dienoate;ethyl 4,4,5-trimethylhept-6-enoate
SMILESC=CC(C)C(C)(C)/C=C/C(=O)OCC.C=CC(C)C(C)(C)CCC(=O)OCC
InChIInChI=1S/C12H22O2.C12H20O2/c2*1-6-10(3)12(4,5)9-8-11(13)14-7-2/h6,10H,1,7-9H2,2-5H3;6,8-10H,1,7H2,2-5H3/b;9-8+
InChIKeyWDXRULDBEZMPNJ-RJDPJKJLSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.13
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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Related Compounds

Prostaglandins
CID 6145931
methyl (Z)-7-[(1R)-5-[(E,3S)-3-acetyloxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 44825953
(E) Ethyl-3-(2'-tertbutyl-3'-ethoxycarbonyl-2'-(1",1"-bistrimethylsilyl-2",2",2"-trimethyldisilanyl)cyclop-1'-yl)-prop-2-enoate
CID 139038320
Methyl 7-[2-(3-acetyloxyoct-1-enyl)-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 285703
Cyclohexene-1,4-dicarboxylic acid dibutyl ester
CID 67041183
15R-PGA2 methyl ester, 15-acetate
CID 42607302
Hexanoic acid, 3,5,5-trimethyl-, undec-2-en-1-yl ester
CID 91693530
Hexanoic acid, 3,5,5-trimethyl-, oct-3-en-2-yl ester
CID 91693534
Hexanoic acid, 3,5,5-trimethyl-, dodec-2-en-1-yl ester
CID 91693542
bis(2-ethylhexyl) (7E)-7-ethylideneoct-3-enedioate
CID 161219810
Methyl 5-tert-butylcyclopentene-1-carboxylate
CID 72965094
Geraniol methylcitronellate
CID 129820727

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-4,4,5-trimethylhepta-2,6-dienoate;ethyl 4,4,5-trimethylhept-6-enoate?
The IUPAC name of ethyl (2E)-4,4,5-trimethylhepta-2,6-dienoate;ethyl 4,4,5-trimethylhept-6-enoate (CID 161477638) is ethyl (2E)-4,4,5-trimethylhepta-2,6-dienoate;ethyl 4,4,5-trimethylhept-6-enoate.
What is the SMILES notation for ethyl (2E)-4,4,5-trimethylhepta-2,6-dienoate;ethyl 4,4,5-trimethylhept-6-enoate?
The canonical SMILES for ethyl (2E)-4,4,5-trimethylhepta-2,6-dienoate;ethyl 4,4,5-trimethylhept-6-enoate is C=CC(C)C(C)(C)/C=C/C(=O)OCC.C=CC(C)C(C)(C)CCC(=O)OCC.
What is the InChIKey of ethyl (2E)-4,4,5-trimethylhepta-2,6-dienoate;ethyl 4,4,5-trimethylhept-6-enoate?
The InChIKey is WDXRULDBEZMPNJ-RJDPJKJLSA-N. The full InChI is InChI=1S/C12H22O2.C12H20O2/c2*1-6-10(3)12(4,5)9-8-11(13)14-7-2/h6,10H,1,7-9H2,2-5H3;6,8-10H,1,7H2,2-5H3/b;9-8+.
What are the key properties of ethyl (2E)-4,4,5-trimethylhepta-2,6-dienoate;ethyl 4,4,5-trimethylhept-6-enoate?
ethyl (2E)-4,4,5-trimethylhepta-2,6-dienoate;ethyl 4,4,5-trimethylhept-6-enoate has a molecular weight of 394.60 g/mol, XLogP of 6.13, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-4,4,5-trimethylhepta-2,6-dienoate;ethyl 4,4,5-trimethylhept-6-enoate is sourced from PubChem (CID 161477638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).