methyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate

C12H18O2 — CID 132574733

IUPACmethyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate
SMILESCCC/C=C(C)/C=C/C=C/C(=O)OC
InChIInChI=1S/C12H18O2/c1-4-5-8-11(2)9-6-7-10-12(13)14-3/h6-10H,4-5H2,1-3H3/b9-6+,10-7+,11-8+
InChIKeyKZBANCMKMDYOJI-CVHBYRGMSA-N
MW194.27 g/mol
LogP3.02
Rot. Bonds5

About methyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate

methyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate (PubChem CID 132574733) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate
PubChem CID132574733
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate
SMILESCCC/C=C(C)/C=C/C=C/C(=O)OC
InChIInChI=1S/C12H18O2/c1-4-5-8-11(2)9-6-7-10-12(13)14-3/h6-10H,4-5H2,1-3H3/b9-6+,10-7+,11-8+
InChIKeyKZBANCMKMDYOJI-CVHBYRGMSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl deca-2,4,6-trienoate
CID 57131946
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
methyl (2E,4E,6E)-undeca-2,4,6-trienoate
CID 21044545
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
methyl (2E,4E)-6-amino-6-oxohexa-2,4-dienoate
CID 15562430
methyl (2E,4E)-octadeca-2,4,6-trienoate
CID 141180621
methyl (E)-2-acetylhex-2-enoate
CID 12838651
N-methoxy-2-methylhex-2-enamide
CID 159177287
[(2E,4E)-4-methylocta-2,4-dienyl] acetate
CID 21472571
methyl (E)-2-methylhex-2-enoate
CID 5364816

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate (CID 132574733) is methyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate is CCC/C=C(C)/C=C/C=C/C(=O)OC.
What is the InChIKey of methyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate?
The InChIKey is KZBANCMKMDYOJI-CVHBYRGMSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-5-8-11(2)9-6-7-10-12(13)14-3/h6-10H,4-5H2,1-3H3/b9-6+,10-7+,11-8+.
What are the key properties of methyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate?
methyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate has a molecular weight of 194.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E)-6-methyldeca-2,4,6-trienoate is sourced from PubChem (CID 132574733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).