ethane;ethyl (5E)-2-ethenyl-6-methylocta-2,5-dienoate

C15H26O2 — CID 145190692

IUPACethane;ethyl (5E)-2-ethenyl-6-methylocta-2,5-dienoate
SMILESC=CC(=CC/C=C(\C)CC)C(=O)OCC.CC
InChIInChI=1S/C13H20O2.C2H6/c1-5-11(4)9-8-10-12(6-2)13(14)15-7-3;1-2/h6,9-10H,2,5,7-8H2,1,3-4H3;1-2H3/b11-9+,12-10?;
InChIKeyUSAMJCKXTGEOGQ-AIQFJUFQSA-N
MW238.37 g/mol
LogP4.43
Rot. Bonds6

About ethane;ethyl (5E)-2-ethenyl-6-methylocta-2,5-dienoate

ethane;ethyl (5E)-2-ethenyl-6-methylocta-2,5-dienoate (PubChem CID 145190692) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is ethane;ethyl (5E)-2-ethenyl-6-methylocta-2,5-dienoate.

Molecular Properties

Compound Nameethane;ethyl (5E)-2-ethenyl-6-methylocta-2,5-dienoate
PubChem CID145190692
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Nameethane;ethyl (5E)-2-ethenyl-6-methylocta-2,5-dienoate
SMILESC=CC(=CC/C=C(\C)CC)C(=O)OCC.CC
InChIInChI=1S/C13H20O2.C2H6/c1-5-11(4)9-8-10-12(6-2)13(14)15-7-3;1-2/h6,9-10H,2,5,7-8H2,1,3-4H3;1-2H3/b11-9+,12-10?;
InChIKeyUSAMJCKXTGEOGQ-AIQFJUFQSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethenylbut-2-enoate
CID 123198246
(2E,5E)-2-ethoxy-6-methylocta-2,5-diene
CID 137395501
(3E,5E)-3-ethenyl-6-ethoxyhepta-3,5-dien-2-one
CID 89136011
ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 54721321
ethane;methyl (E)-2-ethenylpent-2-enoate
CID 142289174
but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate
CID 118625551
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
(2E,5E)-2-ethoxy-6-methylocta-2,5-diene;(5E)-2-ethoxy-6-methylocta-1,5-diene
CID 158027409
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid)
CID 174830905
ethyl (Z)-5-methylhept-4-enoate
CID 11116490
ethyl (E)-4-bromo-2-methylbut-2-enoate;methane
CID 158230787

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (5E)-2-ethenyl-6-methylocta-2,5-dienoate?
The IUPAC name of ethane;ethyl (5E)-2-ethenyl-6-methylocta-2,5-dienoate (CID 145190692) is ethane;ethyl (5E)-2-ethenyl-6-methylocta-2,5-dienoate.
What is the SMILES notation for ethane;ethyl (5E)-2-ethenyl-6-methylocta-2,5-dienoate?
The canonical SMILES for ethane;ethyl (5E)-2-ethenyl-6-methylocta-2,5-dienoate is C=CC(=CC/C=C(\C)CC)C(=O)OCC.CC.
What is the InChIKey of ethane;ethyl (5E)-2-ethenyl-6-methylocta-2,5-dienoate?
The InChIKey is USAMJCKXTGEOGQ-AIQFJUFQSA-N. The full InChI is InChI=1S/C13H20O2.C2H6/c1-5-11(4)9-8-10-12(6-2)13(14)15-7-3;1-2/h6,9-10H,2,5,7-8H2,1,3-4H3;1-2H3/b11-9+,12-10?;.
What are the key properties of ethane;ethyl (5E)-2-ethenyl-6-methylocta-2,5-dienoate?
ethane;ethyl (5E)-2-ethenyl-6-methylocta-2,5-dienoate has a molecular weight of 238.37 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (5E)-2-ethenyl-6-methylocta-2,5-dienoate is sourced from PubChem (CID 145190692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).