(2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid

C15H23BrO2 — CID 10267790

IUPAC(2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid
SMILESC/C(Br)=C\CC/C(C)=C/CC(C)(C)/C=C/C(=O)O
InChIInChI=1S/C15H23BrO2/c1-12(6-5-7-13(2)16)8-10-15(3,4)11-9-14(17)18/h7-9,11H,5-6,10H2,1-4H3,(H,17,18)/b11-9+,12-8+,13-7+
InChIKeyQKEGEQNDBABUIT-SKTNYSRSSA-N
MW315.25 g/mol
LogP5.07
Rot. Bonds7

About (2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid

(2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid (PubChem CID 10267790) has the molecular formula C15H23BrO2 and a molecular weight of 315.25 g/mol. Its IUPAC name is (2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid.

Molecular Properties

Compound Name(2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid
PubChem CID10267790
Molecular FormulaC15H23BrO2
Molecular Weight315.25 g/mol
Exact Mass314.09
IUPAC Name(2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid
SMILESC/C(Br)=C\CC/C(C)=C/CC(C)(C)/C=C/C(=O)O
InChIInChI=1S/C15H23BrO2/c1-12(6-5-7-13(2)16)8-10-15(3,4)11-9-14(17)18/h7-9,11H,5-6,10H2,1-4H3,(H,17,18)/b11-9+,12-8+,13-7+
InChIKeyQKEGEQNDBABUIT-SKTNYSRSSA-N
XLogP5.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.25
LogP ≤ 55.07
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,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid?
The IUPAC name of (2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid (CID 10267790) is (2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid.
What is the SMILES notation for (2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid?
The canonical SMILES for (2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid is C/C(Br)=C\CC/C(C)=C/CC(C)(C)/C=C/C(=O)O.
What is the InChIKey of (2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid?
The InChIKey is QKEGEQNDBABUIT-SKTNYSRSSA-N. The full InChI is InChI=1S/C15H23BrO2/c1-12(6-5-7-13(2)16)8-10-15(3,4)11-9-14(17)18/h7-9,11H,5-6,10H2,1-4H3,(H,17,18)/b11-9+,12-8+,13-7+.
What are the key properties of (2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid?
(2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid has a molecular weight of 315.25 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-11-bromo-4,4,7-trimethyldodeca-2,6,10-trienoic acid is sourced from PubChem (CID 10267790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).