ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate

C13H22O2 — CID 2297686

IUPACethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
SMILESCCOC(=O)/C=C(\C)CC/C=C(/C)CC
InChIInChI=1S/C13H22O2/c1-5-11(3)8-7-9-12(4)10-13(14)15-6-2/h8,10H,5-7,9H2,1-4H3/b11-8-,12-10+
InChIKeyMODMWHHYLXRMMA-XNGMQHMOSA-N
MW210.32 g/mol
LogP3.63
Rot. Bonds6

About ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate

ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate (PubChem CID 2297686) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
PubChem CID2297686
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nameethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
SMILESCCOC(=O)/C=C(\C)CC/C=C(/C)CC
InChIInChI=1S/C13H22O2/c1-5-11(3)8-7-9-12(4)10-13(14)15-6-2/h8,10H,5-7,9H2,1-4H3/b11-8-,12-10+
InChIKeyMODMWHHYLXRMMA-XNGMQHMOSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl (2Z,6E)-10,10-dimethoxy-3,7-dimethyldeca-2,6-dienoate
CID 14103326
ethyl (Z)-5-methylhept-4-enoate
CID 11116490
prop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate
CID 173463345
ethyl (2E)-3,8-dimethylnona-2,7-dienoate
CID 129216296
ethyl 9-(3,3-dimethylthiiran-2-yl)-3,7-dimethylnona-2,6-dienoate
CID 54109147
(2E)-3,7-dimethylnona-2,6-dienoic acid
CID 170842129
ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
CID 177396997
(5E,9E)-6,10-dimethyldodeca-5,9-dien-2-one
CID 5363460
ethyl (Z)-3-methylundec-2-enoate
CID 89095878

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate?
The IUPAC name of ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate (CID 2297686) is ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate.
What is the SMILES notation for ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate?
The canonical SMILES for ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate is CCOC(=O)/C=C(\C)CC/C=C(/C)CC.
What is the InChIKey of ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate?
The InChIKey is MODMWHHYLXRMMA-XNGMQHMOSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-11(3)8-7-9-12(4)10-13(14)15-6-2/h8,10H,5-7,9H2,1-4H3/b11-8-,12-10+.
What are the key properties of ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate?
ethyl (2E,6Z)-3,7-dimethylnona-2,6-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,6Z)-3,7-dimethylnona-2,6-dienoate is sourced from PubChem (CID 2297686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).