(E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoic acid

C22H42O2 — CID 24840678

IUPAC(E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoic acid
SMILESC/C(=C\CCC(=O)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C22H42O2/c1-18(2)10-6-11-19(3)12-7-13-20(4)14-8-15-21(5)16-9-17-22(23)24/h16,18-20H,6-15,17H2,1-5H3,(H,23,24)/b21-16+/t19-,20-/m1/s1
InChIKeyJEYGARQCFBNJNH-ILWBRPEASA-N
MW338.58 g/mol
LogP7.24
Rot. Bonds15

About (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoic acid

(E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoic acid (PubChem CID 24840678) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoic acid.

Molecular Properties

Compound Name(E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoic acid
PubChem CID24840678
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name(E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoic acid
SMILESC/C(=C\CCC(=O)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C22H42O2/c1-18(2)10-6-11-19(3)12-7-13-20(4)14-8-15-21(5)16-9-17-22(23)24/h16,18-20H,6-15,17H2,1-5H3,(H,23,24)/b21-16+/t19-,20-/m1/s1
InChIKeyJEYGARQCFBNJNH-ILWBRPEASA-N
XLogP7.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoic acid?
The IUPAC name of (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoic acid (CID 24840678) is (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoic acid.
What is the SMILES notation for (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoic acid?
The canonical SMILES for (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoic acid is C/C(=C\CCC(=O)O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoic acid?
The InChIKey is JEYGARQCFBNJNH-ILWBRPEASA-N. The full InChI is InChI=1S/C22H42O2/c1-18(2)10-6-11-19(3)12-7-13-20(4)14-8-15-21(5)16-9-17-22(23)24/h16,18-20H,6-15,17H2,1-5H3,(H,23,24)/b21-16+/t19-,20-/m1/s1.
What are the key properties of (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoic acid?
(E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoic acid has a molecular weight of 338.58 g/mol, XLogP of 7.24, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoic acid is sourced from PubChem (CID 24840678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).