3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid

C20H40O6 — CID 21335513

IUPAC3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid
SMILESCCCCC(C)C(O)C(O)CC(C)CC(O)CCCCC(O)CC(=O)O
InChIInChI=1S/C20H40O6/c1-4-5-8-15(3)20(26)18(23)12-14(2)11-16(21)9-6-7-10-17(22)13-19(24)25/h14-18,20-23,26H,4-13H2,1-3H3,(H,24,25)
InChIKeyZNCACPWAECBTQA-UHFFFAOYSA-N
MW376.53 g/mol
LogP2.71
Rot. Bonds16

About 3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid

3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid (PubChem CID 21335513) has the molecular formula C20H40O6 and a molecular weight of 376.53 g/mol. Its IUPAC name is 3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid.

Molecular Properties

Compound Name3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid
PubChem CID21335513
Molecular FormulaC20H40O6
Molecular Weight376.53 g/mol
Exact Mass376.28
IUPAC Name3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid
SMILESCCCCC(C)C(O)C(O)CC(C)CC(O)CCCCC(O)CC(=O)O
InChIInChI=1S/C20H40O6/c1-4-5-8-15(3)20(26)18(23)12-14(2)11-16(21)9-6-7-10-17(22)13-19(24)25/h14-18,20-23,26H,4-13H2,1-3H3,(H,24,25)
InChIKeyZNCACPWAECBTQA-UHFFFAOYSA-N
XLogP2.71
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol
CID 21119850
(2S,3S,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,10,14,15-tetrol
CID 165365457
3-hydroxyoctanoic acid
CID 159718411
3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
(3R,5R)-3,5-dihydroxydocosanoic acid
CID 102203188
(3S,4S)-3-hydroxy-4-methyloctanoic acid
CID 70788967
ethane;(3R,4S)-3-hydroxy-4-methyloctanoic acid
CID 142967684
3-hydroxy-4-methylnonanoic acid
CID 118395332
3-hydroxybutanoic acid;3-hydroxydecanoic acid;3-hydroxydodecanoic acid;3-hydroxyheptanoic acid;3-hydroxyhexanoic acid;3-hydroxynonanoic acid;3-hydroxyoctanoic acid;3-hydroxypentanoic acid;3-hydroxyundecanoic acid
CID 173057054
3-[2-[6-[4-carboxy-3-(carboxymethyl)butanoyl]oxy-11,16,18-trihydroxy-5,9,19-trimethylhenicosan-7-yl]oxy-2-oxoethyl]pentanedioic acid
CID 121382319
4-hydroxy-3-methyloctanoic acid
CID 19371970

Frequently Asked Questions

What is the IUPAC name of 3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid?
The IUPAC name of 3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid (CID 21335513) is 3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid.
What is the SMILES notation for 3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid?
The canonical SMILES for 3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid is CCCCC(C)C(O)C(O)CC(C)CC(O)CCCCC(O)CC(=O)O.
What is the InChIKey of 3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid?
The InChIKey is ZNCACPWAECBTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O6/c1-4-5-8-15(3)20(26)18(23)12-14(2)11-16(21)9-6-7-10-17(22)13-19(24)25/h14-18,20-23,26H,4-13H2,1-3H3,(H,24,25).
What are the key properties of 3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid?
3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid has a molecular weight of 376.53 g/mol, XLogP of 2.71, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid is sourced from PubChem (CID 21335513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).