ethyl 3,7,11-trimethyltrideca-3,4,10-trienoate

C18H30O2 — CID 54482685

IUPACethyl 3,7,11-trimethyltrideca-3,4,10-trienoate
SMILESCCOC(=O)CC(C)=C=CCC(C)CCC=C(C)CC
InChIInChI=1S/C18H30O2/c1-6-15(3)10-8-11-16(4)12-9-13-17(5)14-18(19)20-7-2/h9-10,16H,6-8,11-12,14H2,1-5H3
InChIKeyXQDCGEVKHNHXTC-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.20
Rot. Bonds9

About ethyl 3,7,11-trimethyltrideca-3,4,10-trienoate

ethyl 3,7,11-trimethyltrideca-3,4,10-trienoate (PubChem CID 54482685) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is ethyl 3,7,11-trimethyltrideca-3,4,10-trienoate.

Molecular Properties

Compound Nameethyl 3,7,11-trimethyltrideca-3,4,10-trienoate
PubChem CID54482685
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Nameethyl 3,7,11-trimethyltrideca-3,4,10-trienoate
SMILESCCOC(=O)CC(C)=C=CCC(C)CCC=C(C)CC
InChIInChI=1S/C18H30O2/c1-6-15(3)10-8-11-16(4)12-9-13-17(5)14-18(19)20-7-2/h9-10,16H,6-8,11-12,14H2,1-5H3
InChIKeyXQDCGEVKHNHXTC-UHFFFAOYSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,7,11,11-tetramethyldodeca-3,4-dienoate
CID 21437693
ethyl (Z)-5-methylhept-4-enoate
CID 11116490
(Z,3S)-3,7-dimethylnon-6-en-1-ol
CID 156871638
3,7,10-trimethylundec-3-ene
CID 91082560
prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate
CID 88828551
ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate
CID 54045506
methyl 10-amino-5,9-dimethyldeca-2,8-dienoate
CID 54405734
ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
CID 10969697
ethyl (6Z)-7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 11086708
ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 54120364
ethyl (E,6R,8Z)-8-hydroxyimino-2,6-dimethyloct-2-enoate
CID 11770193
ethyl 2,6-dimethyl-9-oxonon-5-enoate
CID 165357841

Frequently Asked Questions

What is the IUPAC name of ethyl 3,7,11-trimethyltrideca-3,4,10-trienoate?
The IUPAC name of ethyl 3,7,11-trimethyltrideca-3,4,10-trienoate (CID 54482685) is ethyl 3,7,11-trimethyltrideca-3,4,10-trienoate.
What is the SMILES notation for ethyl 3,7,11-trimethyltrideca-3,4,10-trienoate?
The canonical SMILES for ethyl 3,7,11-trimethyltrideca-3,4,10-trienoate is CCOC(=O)CC(C)=C=CCC(C)CCC=C(C)CC.
What is the InChIKey of ethyl 3,7,11-trimethyltrideca-3,4,10-trienoate?
The InChIKey is XQDCGEVKHNHXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-6-15(3)10-8-11-16(4)12-9-13-17(5)14-18(19)20-7-2/h9-10,16H,6-8,11-12,14H2,1-5H3.
What are the key properties of ethyl 3,7,11-trimethyltrideca-3,4,10-trienoate?
ethyl 3,7,11-trimethyltrideca-3,4,10-trienoate has a molecular weight of 278.44 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7,11-trimethyltrideca-3,4,10-trienoate is sourced from PubChem (CID 54482685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).