(5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid

C22H40O2 — CID 176732801

IUPAC(5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid
SMILESCCCCCCC[C@@H](C)/C=C(/C)C/C(C)=C/[C@H](C)CCCC(=O)O
InChIInChI=1S/C22H40O2/c1-6-7-8-9-10-12-18(2)15-20(4)17-21(5)16-19(3)13-11-14-22(23)24/h15-16,18-19H,6-14,17H2,1-5H3,(H,23,24)/b20-15-,21-16+/t18-,19-/m1/s1
InChIKeyAWAYURYLOOUACG-WXTUUIRSSA-N
MW336.56 g/mol
LogP7.16
Rot. Bonds14

About (5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid

(5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid (PubChem CID 176732801) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is (5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid.

Molecular Properties

Compound Name(5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid
PubChem CID176732801
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name(5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid
SMILESCCCCCCC[C@@H](C)/C=C(/C)C/C(C)=C/[C@H](C)CCCC(=O)O
InChIInChI=1S/C22H40O2/c1-6-7-8-9-10-12-18(2)15-20(4)17-21(5)16-19(3)13-11-14-22(23)24/h15-16,18-19H,6-14,17H2,1-5H3,(H,23,24)/b20-15-,21-16+/t18-,19-/m1/s1
InChIKeyAWAYURYLOOUACG-WXTUUIRSSA-N
XLogP7.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid with MolForge

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Related Compounds

(7S,8E,11Z,13S)-7,9,11,13-tetramethyloctadeca-8,11-dienoic acid
CID 176732810
(3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid
CID 177133542
(9R,10E,13Z)-9,11,13-trimethyloctadeca-10,13-dienoic acid
CID 176732811
5,6-dihydroxyoctadecanoic acid
CID 5282926
(E)-2-acetyl-4-methyltridec-2-enoic acid
CID 134540683
(10R)-10-methylheptadecanoic acid
CID 124527302
(11S)-11-methylhexadecanoic acid
CID 162980930
dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
8-methylhexadecanoic acid
CID 5312298
docosanoic acid;2-methylpentadecane
CID 161174634

Frequently Asked Questions

What is the IUPAC name of (5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid?
The IUPAC name of (5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid (CID 176732801) is (5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid.
What is the SMILES notation for (5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid?
The canonical SMILES for (5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid is CCCCCCC[C@@H](C)/C=C(/C)C/C(C)=C/[C@H](C)CCCC(=O)O.
What is the InChIKey of (5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid?
The InChIKey is AWAYURYLOOUACG-WXTUUIRSSA-N. The full InChI is InChI=1S/C22H40O2/c1-6-7-8-9-10-12-18(2)15-20(4)17-21(5)16-19(3)13-11-14-22(23)24/h15-16,18-19H,6-14,17H2,1-5H3,(H,23,24)/b20-15-,21-16+/t18-,19-/m1/s1.
What are the key properties of (5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid?
(5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid has a molecular weight of 336.56 g/mol, XLogP of 7.16, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid is sourced from PubChem (CID 176732801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).