ethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate

C19H30O2 — CID 11808426

IUPACethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C/C=C/C=C/C(C)=C/[C@@H](C)C[C@@H](C)CC
InChIInChI=1S/C19H30O2/c1-6-16(3)14-18(5)15-17(4)12-10-8-9-11-13-19(20)21-7-2/h8-13,15-16,18H,6-7,14H2,1-5H3/b9-8+,12-10+,13-11+,17-15+/t16-,18-/m0/s1
InChIKeyDLZPKYBATIJMFR-NGSPYLCSSA-N
MW290.45 g/mol
LogP5.24
Rot. Bonds9

About ethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate

ethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate (PubChem CID 11808426) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate
PubChem CID11808426
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Nameethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C/C=C/C=C/C(C)=C/[C@@H](C)C[C@@H](C)CC
InChIInChI=1S/C19H30O2/c1-6-16(3)14-18(5)15-17(4)12-10-8-9-11-13-19(20)21-7-2/h8-13,15-16,18H,6-7,14H2,1-5H3/b9-8+,12-10+,13-11+,17-15+/t16-,18-/m0/s1
InChIKeyDLZPKYBATIJMFR-NGSPYLCSSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.24
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'}

Analyze ethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate with MolForge

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Related Compounds

(2E,4E,6E,8S,10S)-6,8,10-trimethyldodeca-2,4,6-trienal
CID 132992266
(1E,3E,5S,7S)-1-iodo-3,5,7-trimethylnona-1,3-diene
CID 10913328
(1R,4S,5R)-4-hydroxy-4-propan-2-yl-1-[(2E,4E,6E,8E,10R,12R)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
CID 177433531
1-O-ethyl 13-O-methyl (2E,4E,6E,8R,9S,11Z)-6,8,9,12-tetramethyltrideca-2,4,6,11-tetraenedioate
CID 88857370
ethyl (2E)-nona-2,4,6,8-tetraenoate
CID 149162972
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
4-hydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1H-pyridin-2-one
CID 54706342
ethyl 7-cyclohexyl-4,6-dimethylhepta-2,4-dienoate
CID 76603805
methyl (2E,4E,7R,8E,10E,14R)-7,9,14-trimethylhexadeca-2,4,8,10-tetraenoate
CID 10902803
ethyl 3-methyl-8-oxoocta-2,4,6-trienoate
CID 54250234
ethyl hepta-2,4-dienoate
CID 54483010

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate (CID 11808426) is ethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate is CCOC(=O)/C=C/C=C/C=C/C(C)=C/[C@@H](C)C[C@@H](C)CC.
What is the InChIKey of ethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate?
The InChIKey is DLZPKYBATIJMFR-NGSPYLCSSA-N. The full InChI is InChI=1S/C19H30O2/c1-6-16(3)14-18(5)15-17(4)12-10-8-9-11-13-19(20)21-7-2/h8-13,15-16,18H,6-7,14H2,1-5H3/b9-8+,12-10+,13-11+,17-15+/t16-,18-/m0/s1.
What are the key properties of ethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate?
ethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate has a molecular weight of 290.45 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E,10S,12S)-8,10,12-trimethyltetradeca-2,4,6,8-tetraenoate is sourced from PubChem (CID 11808426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).