(Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid

C20H38O5 — CID 156679594

IUPAC(Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid
SMILESCCCCC/C=C\C(O)C(O)C(O)CCCCCCC(C)(C)C(=O)O
InChIInChI=1S/C20H38O5/c1-4-5-6-7-10-13-16(21)18(23)17(22)14-11-8-9-12-15-20(2,3)19(24)25/h10,13,16-18,21-23H,4-9,11-12,14-15H2,1-3H3,(H,24,25)/b13-10-
InChIKeyKVXANHRLRAMAOV-RAXLEYEMSA-N
MW358.52 g/mol
LogP3.66
Rot. Bonds15

About (Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid

(Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid (PubChem CID 156679594) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is (Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid.

Molecular Properties

Compound Name(Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid
PubChem CID156679594
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name(Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid
SMILESCCCCC/C=C\C(O)C(O)C(O)CCCCCCC(C)(C)C(=O)O
InChIInChI=1S/C20H38O5/c1-4-5-6-7-10-13-16(21)18(23)17(22)14-11-8-9-12-15-20(2,3)19(24)25/h10,13,16-18,21-23H,4-9,11-12,14-15H2,1-3H3,(H,24,25)/b13-10-
InChIKeyKVXANHRLRAMAOV-RAXLEYEMSA-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

(8Z,11Z)-5,6,7-trihydroxy-2,2-dimethylicosa-8,11-dienoic acid
CID 156679677
(7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid
CID 163042418
(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid
CID 156679628
7-hydroxy-2,2-dimethyltridecanoic acid
CID 59660145
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
2,2-dimethyldocosanoic acid
CID 23471202
(Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid
CID 160588172
(E,2S,3R,4S,5R)-2-amino-3,4,5,14-tetrahydroxyicos-6-enoic acid
CID 6475782
(E,2R,3R,4R)-octadec-5-ene-1,2,3,4-tetrol
CID 102459917
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
azane;2,2-dimethyltetradecanoic acid;formaldehyde;hydroiodide
CID 173063198
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181

Frequently Asked Questions

What is the IUPAC name of (Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid?
The IUPAC name of (Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid (CID 156679594) is (Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid.
What is the SMILES notation for (Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid?
The canonical SMILES for (Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid is CCCCC/C=C\C(O)C(O)C(O)CCCCCCC(C)(C)C(=O)O.
What is the InChIKey of (Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid?
The InChIKey is KVXANHRLRAMAOV-RAXLEYEMSA-N. The full InChI is InChI=1S/C20H38O5/c1-4-5-6-7-10-13-16(21)18(23)17(22)14-11-8-9-12-15-20(2,3)19(24)25/h10,13,16-18,21-23H,4-9,11-12,14-15H2,1-3H3,(H,24,25)/b13-10-.
What are the key properties of (Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid?
(Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-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 (Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid is sourced from PubChem (CID 156679594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).