ethyl (3S,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate

C16H26O2 — CID 135132911

IUPACethyl (3S,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate
SMILESCCOC(=O)C[C@H](C)/C=C/C=C(C)\C=C\C(C)C
InChIInChI=1S/C16H26O2/c1-6-18-16(17)12-15(5)9-7-8-14(4)11-10-13(2)3/h7-11,13,15H,6,12H2,1-5H3/b9-7+,11-10+,14-8-/t15-/m1/s1
InChIKeyKGLKOBXMRSVSDB-CRWOUTEZSA-N
MW250.38 g/mol
LogP4.29
Rot. Bonds7

About ethyl (3S,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate

ethyl (3S,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate (PubChem CID 135132911) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is ethyl (3S,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate.

Molecular Properties

Compound Nameethyl (3S,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate
PubChem CID135132911
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Nameethyl (3S,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate
SMILESCCOC(=O)C[C@H](C)/C=C/C=C(C)\C=C\C(C)C
InChIInChI=1S/C16H26O2/c1-6-18-16(17)12-15(5)9-7-8-14(4)11-10-13(2)3/h7-11,13,15H,6,12H2,1-5H3/b9-7+,11-10+,14-8-/t15-/m1/s1
InChIKeyKGLKOBXMRSVSDB-CRWOUTEZSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate
CID 135133622
ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate
CID 57326421
ethyl (E)-3-acetyl-6-methylhept-4-enoate
CID 10584659
ethyl (3R)-3-methylpent-4-enoate
CID 173481995
(4-ethoxy-4-oxobutan-2-yl)boronic acid
CID 130141814
3,7,10-trimethyldodeca-2,4,6,8-tetraenal
CID 71405843
acetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate
CID 134521574
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
diethyl (2E,4E,6E,8E,10E,12E,14Z)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 59805033
diethyl 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 73069762
ethyl (2E,4E,6E,8E,10E,12E)-2,6,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenoate
CID 102293193
bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate
CID 162441217

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate?
The IUPAC name of ethyl (3S,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate (CID 135132911) is ethyl (3S,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate.
What is the SMILES notation for ethyl (3S,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate?
The canonical SMILES for ethyl (3S,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate is CCOC(=O)C[C@H](C)/C=C/C=C(C)\C=C\C(C)C.
What is the InChIKey of ethyl (3S,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate?
The InChIKey is KGLKOBXMRSVSDB-CRWOUTEZSA-N. The full InChI is InChI=1S/C16H26O2/c1-6-18-16(17)12-15(5)9-7-8-14(4)11-10-13(2)3/h7-11,13,15H,6,12H2,1-5H3/b9-7+,11-10+,14-8-/t15-/m1/s1.
What are the key properties of ethyl (3S,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate?
ethyl (3S,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate has a molecular weight of 250.38 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate is sourced from PubChem (CID 135132911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).