ethyl (2E)-3,8-dimethylnona-2,7-dienoate

C13H22O2 — CID 129216296

IUPACethyl (2E)-3,8-dimethylnona-2,7-dienoate
SMILESCCOC(=O)/C=C(\C)CCCC=C(C)C
InChIInChI=1S/C13H22O2/c1-5-15-13(14)10-12(4)9-7-6-8-11(2)3/h8,10H,5-7,9H2,1-4H3/b12-10+
InChIKeySRDTVJABVCSFGC-ZRDIBKRKSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds6

About ethyl (2E)-3,8-dimethylnona-2,7-dienoate

ethyl (2E)-3,8-dimethylnona-2,7-dienoate (PubChem CID 129216296) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethyl (2E)-3,8-dimethylnona-2,7-dienoate.

Molecular Properties

Compound Nameethyl (2E)-3,8-dimethylnona-2,7-dienoate
PubChem CID129216296
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethyl (2E)-3,8-dimethylnona-2,7-dienoate
SMILESCCOC(=O)/C=C(\C)CCCC=C(C)C
InChIInChI=1S/C13H22O2/c1-5-15-13(14)10-12(4)9-7-6-8-11(2)3/h8,10H,5-7,9H2,1-4H3/b12-10+
InChIKeySRDTVJABVCSFGC-ZRDIBKRKSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

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CID 57102795
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
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ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686
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CID 87604392
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4-hydroxybutyl (2E)-3,7-dimethylocta-2,6-dienoate
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CID 171703399

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3,8-dimethylnona-2,7-dienoate?
The IUPAC name of ethyl (2E)-3,8-dimethylnona-2,7-dienoate (CID 129216296) is ethyl (2E)-3,8-dimethylnona-2,7-dienoate.
What is the SMILES notation for ethyl (2E)-3,8-dimethylnona-2,7-dienoate?
The canonical SMILES for ethyl (2E)-3,8-dimethylnona-2,7-dienoate is CCOC(=O)/C=C(\C)CCCC=C(C)C.
What is the InChIKey of ethyl (2E)-3,8-dimethylnona-2,7-dienoate?
The InChIKey is SRDTVJABVCSFGC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-15-13(14)10-12(4)9-7-6-8-11(2)3/h8,10H,5-7,9H2,1-4H3/b12-10+.
What are the key properties of ethyl (2E)-3,8-dimethylnona-2,7-dienoate?
ethyl (2E)-3,8-dimethylnona-2,7-dienoate has a molecular weight of 210.32 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3,8-dimethylnona-2,7-dienoate is sourced from PubChem (CID 129216296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).