(9R,10E,13Z)-9,11,13-trimethyloctadeca-10,13-dienoic acid

C21H38O2 — CID 176732811

IUPAC(9R,10E,13Z)-9,11,13-trimethyloctadeca-10,13-dienoic acid
SMILESCCCC/C=C(/C)C/C(C)=C/[C@H](C)CCCCCCCC(=O)O
InChIInChI=1S/C21H38O2/c1-5-6-10-13-18(2)16-20(4)17-19(3)14-11-8-7-9-12-15-21(22)23/h13,17,19H,5-12,14-16H2,1-4H3,(H,22,23)/b18-13-,20-17+/t19-/m1/s1
InChIKeyDGSOGAMUDIJCCM-TYHDBZOUSA-N
MW322.53 g/mol
LogP6.91
Rot. Bonds14

About (9R,10E,13Z)-9,11,13-trimethyloctadeca-10,13-dienoic acid

(9R,10E,13Z)-9,11,13-trimethyloctadeca-10,13-dienoic acid (PubChem CID 176732811) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is (9R,10E,13Z)-9,11,13-trimethyloctadeca-10,13-dienoic acid.

Molecular Properties

Compound Name(9R,10E,13Z)-9,11,13-trimethyloctadeca-10,13-dienoic acid
PubChem CID176732811
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name(9R,10E,13Z)-9,11,13-trimethyloctadeca-10,13-dienoic acid
SMILESCCCC/C=C(/C)C/C(C)=C/[C@H](C)CCCCCCCC(=O)O
InChIInChI=1S/C21H38O2/c1-5-6-10-13-18(2)16-20(4)17-19(3)14-11-8-7-9-12-15-21(22)23/h13,17,19H,5-12,14-16H2,1-4H3,(H,22,23)/b18-13-,20-17+/t19-/m1/s1
InChIKeyDGSOGAMUDIJCCM-TYHDBZOUSA-N
XLogP6.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.91
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'}

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Related Compounds

(7S,8E,11Z,13S)-7,9,11,13-tetramethyloctadeca-8,11-dienoic acid
CID 176732810
(5R,6E,9Z,11R)-5,7,9,11-tetramethyloctadeca-6,9-dienoic acid
CID 176732801
(3R,4E,7Z,9R)-3,5,7,9-tetramethylhexadeca-4,7-dienoic acid
CID 177133542
9-methylnonadec-10-enoic acid
CID 57288184
(E)-9-acetyltetradec-9-enoic acid
CID 87201562
heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174641388
7-methyloctanoic acid;nonanoic acid
CID 159973040
9-methylhexadecanoic acid
CID 5312299
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

Frequently Asked Questions

What is the IUPAC name of (9R,10E,13Z)-9,11,13-trimethyloctadeca-10,13-dienoic acid?
The IUPAC name of (9R,10E,13Z)-9,11,13-trimethyloctadeca-10,13-dienoic acid (CID 176732811) is (9R,10E,13Z)-9,11,13-trimethyloctadeca-10,13-dienoic acid.
What is the SMILES notation for (9R,10E,13Z)-9,11,13-trimethyloctadeca-10,13-dienoic acid?
The canonical SMILES for (9R,10E,13Z)-9,11,13-trimethyloctadeca-10,13-dienoic acid is CCCC/C=C(/C)C/C(C)=C/[C@H](C)CCCCCCCC(=O)O.
What is the InChIKey of (9R,10E,13Z)-9,11,13-trimethyloctadeca-10,13-dienoic acid?
The InChIKey is DGSOGAMUDIJCCM-TYHDBZOUSA-N. The full InChI is InChI=1S/C21H38O2/c1-5-6-10-13-18(2)16-20(4)17-19(3)14-11-8-7-9-12-15-21(22)23/h13,17,19H,5-12,14-16H2,1-4H3,(H,22,23)/b18-13-,20-17+/t19-/m1/s1.
What are the key properties of (9R,10E,13Z)-9,11,13-trimethyloctadeca-10,13-dienoic acid?
(9R,10E,13Z)-9,11,13-trimethyloctadeca-10,13-dienoic acid has a molecular weight of 322.53 g/mol, XLogP of 6.91, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10E,13Z)-9,11,13-trimethyloctadeca-10,13-dienoic acid is sourced from PubChem (CID 176732811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).