(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid

C20H38O5 — CID 156679628

IUPAC(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid
SMILESCCCCCC(O)C(O)/C=C/C(O)CCCCCCC(C)(C)C(=O)O
InChIInChI=1S/C20H38O5/c1-4-5-8-12-17(22)18(23)14-13-16(21)11-9-6-7-10-15-20(2,3)19(24)25/h13-14,16-18,21-23H,4-12,15H2,1-3H3,(H,24,25)/b14-13+
InChIKeyDUHMVQYUVUIRCY-BUHFOSPRSA-N
MW358.52 g/mol
LogP3.66
Rot. Bonds15

About (E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid

(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid (PubChem CID 156679628) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is (E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid.

Molecular Properties

Compound Name(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid
PubChem CID156679628
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid
SMILESCCCCCC(O)C(O)/C=C/C(O)CCCCCCC(C)(C)C(=O)O
InChIInChI=1S/C20H38O5/c1-4-5-8-12-17(22)18(23)14-13-16(21)11-9-6-7-10-15-20(2,3)19(24)25/h13-14,16-18,21-23H,4-12,15H2,1-3H3,(H,24,25)/b14-13+
InChIKeyDUHMVQYUVUIRCY-BUHFOSPRSA-N
XLogP3.66
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(6R,7S,10R)-6,7,10-trihydroxyoctadec-8-enoic acid
CID 162875566
(Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid
CID 156679594
7-hydroxy-2,2-dimethyltridecanoic acid
CID 59660145
2,2-dimethyldocosanoic acid
CID 23471202
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496
(E)-5,6,9-trihydroxy-9-methyloctadec-7-enoic acid
CID 156679904
magnesium;2,2-dimethyloctanoic acid;hydride
CID 173414745
(E,10R,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10020286
(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194
(E,8R,11S)-8,11-dihydroxyoctadec-9-enoic acid
CID 10448375

Frequently Asked Questions

What is the IUPAC name of (E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid?
The IUPAC name of (E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid (CID 156679628) is (E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid.
What is the SMILES notation for (E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid?
The canonical SMILES for (E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid is CCCCCC(O)C(O)/C=C/C(O)CCCCCCC(C)(C)C(=O)O.
What is the InChIKey of (E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid?
The InChIKey is DUHMVQYUVUIRCY-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H38O5/c1-4-5-8-12-17(22)18(23)14-13-16(21)11-9-6-7-10-15-20(2,3)19(24)25/h13-14,16-18,21-23H,4-12,15H2,1-3H3,(H,24,25)/b14-13+.
What are the key properties of (E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid?
(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid has a molecular weight of 358.52 g/mol, XLogP of 3.66, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid is sourced from PubChem (CID 156679628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).