2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid

C17H28O2 — CID 173450762

IUPAC2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid
SMILESCCC(C(=O)O)=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C17H28O2/c1-6-16(17(18)19)15(5)12-8-11-14(4)10-7-9-13(2)3/h9,11H,6-8,10,12H2,1-5H3,(H,18,19)
InChIKeyGEFWMDDJDJYETL-UHFFFAOYSA-N
MW264.41 g/mol
LogP5.27
Rot. Bonds8

About 2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid

2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid (PubChem CID 173450762) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid.

Molecular Properties

Compound Name2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid
PubChem CID173450762
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid
SMILESCCC(C(=O)O)=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C17H28O2/c1-6-16(17(18)19)15(5)12-8-11-14(4)10-7-9-13(2)3/h9,11H,6-8,10,12H2,1-5H3,(H,18,19)
InChIKeyGEFWMDDJDJYETL-UHFFFAOYSA-N
XLogP5.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.41
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2-butyl-3,7-dimethylocta-2,6-dienoic acid
CID 90775093
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(6E,10E,14E,18E)-2,6,11,15,19-pentamethylhenicosa-2,6,10,14,18-pentaene
CID 91751137
(9E,13E)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-3-one
CID 139632164
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
(3E,7E,11E)-3,7,11-trimethyltetradeca-3,7,11-triene;(6E,10E)-2,6,10-trimethyltrideca-2,6,10-triene
CID 160792784
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid?
The IUPAC name of 2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid (CID 173450762) is 2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid.
What is the SMILES notation for 2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid?
The canonical SMILES for 2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid is CCC(C(=O)O)=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of 2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid?
The InChIKey is GEFWMDDJDJYETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-6-16(17(18)19)15(5)12-8-11-14(4)10-7-9-13(2)3/h9,11H,6-8,10,12H2,1-5H3,(H,18,19).
What are the key properties of 2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid?
2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid has a molecular weight of 264.41 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid is sourced from PubChem (CID 173450762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).