(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid

C15H24O2 — CID 5275507

IUPAC(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)O
InChIInChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/b13-9+,14-11+
InChIKeyWJHFZYAELPOJIV-IJFRVEDASA-N
MW236.35 g/mol
LogP4.49
Rot. Bonds7

About (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid

(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid (PubChem CID 5275507) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid.

Molecular Properties

Compound Name(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid
PubChem CID5275507
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)O
InChIInChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/b13-9+,14-11+
InChIKeyWJHFZYAELPOJIV-IJFRVEDASA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid?
The IUPAC name of (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid (CID 5275507) is (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid.
What is the SMILES notation for (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid?
The canonical SMILES for (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)O.
What is the InChIKey of (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid?
The InChIKey is WJHFZYAELPOJIV-IJFRVEDASA-N. The full InChI is InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/b13-9+,14-11+.
What are the key properties of (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid?
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid has a molecular weight of 236.35 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoic acid is sourced from PubChem (CID 5275507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).