(2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid

C17H30O2 — CID 21437578

IUPAC(2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid
SMILESCCC(C)CCCC(CC)C/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C17H30O2/c1-5-14(3)9-7-11-16(6-2)12-8-10-15(4)13-17(18)19/h8,10,13-14,16H,5-7,9,11-12H2,1-4H3,(H,18,19)/b10-8+,15-13+
InChIKeySKINRSXQEVPZPX-MZRBSKCNSA-N
MW266.43 g/mol
LogP5.21
Rot. Bonds10

About (2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid

(2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid (PubChem CID 21437578) has the molecular formula C17H30O2 and a molecular weight of 266.43 g/mol. Its IUPAC name is (2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid
PubChem CID21437578
Molecular FormulaC17H30O2
Molecular Weight266.43 g/mol
Exact Mass266.22
IUPAC Name(2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid
SMILESCCC(C)CCCC(CC)C/C=C/C(C)=C/C(=O)O
InChIInChI=1S/C17H30O2/c1-5-14(3)9-7-11-16(6-2)12-8-10-15(4)13-17(18)19/h8,10,13-14,16H,5-7,9,11-12H2,1-4H3,(H,18,19)/b10-8+,15-13+
InChIKeySKINRSXQEVPZPX-MZRBSKCNSA-N
XLogP5.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.43
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid
CID 54310202
(2E,4E)-3,7,11-trimethyltrideca-2,4-dienoyl chloride
CID 21437686
3,7,11-trimethyltrideca-2,4-dienoyl chloride
CID 54318105
propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate
CID 21437687
3,7,10-trimethylundeca-2,4,9-trienoic acid
CID 54072239
6-ethyl-10-methyldodeca-1,3-diene
CID 154162767
9-ethyl-5,13-dimethylpentadeca-4,6,12-trien-3-one
CID 54128642
3-ethyl-7-methylnonane
CID 526426
potassium (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 23666617
(2E,4E)-3-methylnona-2,4-dienoic acid
CID 87750367
(3E,6S,10S,14S)-2,6,10,14-tetramethylhexadeca-1,3-diene
CID 162845689
(7R,11R,15R,19R,23R,27S)-3-ethyl-7,11,15,19,23,27-hexamethylnonacosane
CID 90874427

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid?
The IUPAC name of (2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid (CID 21437578) is (2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid is CCC(C)CCCC(CC)C/C=C/C(C)=C/C(=O)O.
What is the InChIKey of (2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid?
The InChIKey is SKINRSXQEVPZPX-MZRBSKCNSA-N. The full InChI is InChI=1S/C17H30O2/c1-5-14(3)9-7-11-16(6-2)12-8-10-15(4)13-17(18)19/h8,10,13-14,16H,5-7,9,11-12H2,1-4H3,(H,18,19)/b10-8+,15-13+.
What are the key properties of (2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid?
(2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid has a molecular weight of 266.43 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid is sourced from PubChem (CID 21437578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).