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

C18H30O2 — CID 173458043

IUPAC7-ethyl-2,3,11-trimethyltrideca-2,6,10-trienoic acid
SMILESCCC(C)=CCCC(=CCCC(C)=C(C)C(=O)O)CC
InChIInChI=1S/C18H30O2/c1-6-14(3)10-8-12-17(7-2)13-9-11-15(4)16(5)18(19)20/h10,13H,6-9,11-12H2,1-5H3,(H,19,20)
InChIKeyOPTVKSVSWLHDRA-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.66
Rot. Bonds9

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

7-ethyl-2,3,11-trimethyltrideca-2,6,10-trienoic acid (PubChem CID 173458043) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 7-ethyl-2,3,11-trimethyltrideca-2,6,10-trienoic acid.

Molecular Properties

Compound Name7-ethyl-2,3,11-trimethyltrideca-2,6,10-trienoic acid
PubChem CID173458043
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name7-ethyl-2,3,11-trimethyltrideca-2,6,10-trienoic acid
SMILESCCC(C)=CCCC(=CCCC(C)=C(C)C(=O)O)CC
InChIInChI=1S/C18H30O2/c1-6-14(3)10-8-12-17(7-2)13-9-11-15(4)16(5)18(19)20/h10,13H,6-9,11-12H2,1-5H3,(H,19,20)
InChIKeyOPTVKSVSWLHDRA-UHFFFAOYSA-N
XLogP5.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.66
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

(E)-5-methylhept-4-enoic acid
CID 83694352
prop-2-enyl 7-ethyl-3,11-dimethyltrideca-2,6,10-trienoate
CID 173463345
(2E)-3,7-dimethylnona-2,6-dienoic acid
CID 170842129
4-ethyl-8,12-dimethyltrideca-3,7,11-trien-1-ol
CID 156748576
2-ethyl-3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 173450762
methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate
CID 71369949
acetic acid;7-methyl-3-propylnona-2,6-dien-1-ol
CID 71344532
(5E,9E)-6,10-dimethyldodeca-5,9-dien-2-one
CID 5363460
(E)-7-methylnon-6-en-3-one
CID 22749805
(3E,6E,10E)-7-ethyl-3,11-dimethyltrideca-1,3,6,10-tetraene
CID 22236783
(6E,10E)-10-ethyl-2,6-dimethyldodeca-2,6,10-triene
CID 169000868
(3E,7E)-4,8-dimethyldeca-3,7-dien-1-ol
CID 22749874

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2,3,11-trimethyltrideca-2,6,10-trienoic acid?
The IUPAC name of 7-ethyl-2,3,11-trimethyltrideca-2,6,10-trienoic acid (CID 173458043) is 7-ethyl-2,3,11-trimethyltrideca-2,6,10-trienoic acid.
What is the SMILES notation for 7-ethyl-2,3,11-trimethyltrideca-2,6,10-trienoic acid?
The canonical SMILES for 7-ethyl-2,3,11-trimethyltrideca-2,6,10-trienoic acid is CCC(C)=CCCC(=CCCC(C)=C(C)C(=O)O)CC.
What is the InChIKey of 7-ethyl-2,3,11-trimethyltrideca-2,6,10-trienoic acid?
The InChIKey is OPTVKSVSWLHDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-6-14(3)10-8-12-17(7-2)13-9-11-15(4)16(5)18(19)20/h10,13H,6-9,11-12H2,1-5H3,(H,19,20).
What are the key properties of 7-ethyl-2,3,11-trimethyltrideca-2,6,10-trienoic acid?
7-ethyl-2,3,11-trimethyltrideca-2,6,10-trienoic acid has a molecular weight of 278.44 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2,3,11-trimethyltrideca-2,6,10-trienoic acid is sourced from PubChem (CID 173458043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).