7,7,8,9,9-pentadeuterio-3-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid

C19H36O5 — CID 175727803

IUPAC7,7,8,9,9-pentadeuterio-3-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid
SMILES[2H]C(C([2H])([2H])CCCCC(C)(C)C(=O)O)C([2H])([2H])CCCC(O)C(C)(C)C(=O)O
InChIInChI=1S/C19H36O5/c1-18(2,16(21)22)14-12-10-8-6-5-7-9-11-13-15(20)19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)/i5D,6D2,7D2
InChIKeyYVQTUCFYBOWJPD-FIIAWYQUSA-N
MW349.52 g/mol
LogP4.47
Rot. Bonds14

About 7,7,8,9,9-pentadeuterio-3-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid

7,7,8,9,9-pentadeuterio-3-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid (PubChem CID 175727803) has the molecular formula C19H36O5 and a molecular weight of 349.52 g/mol. Its IUPAC name is 7,7,8,9,9-pentadeuterio-3-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid.

Molecular Properties

Compound Name7,7,8,9,9-pentadeuterio-3-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid
PubChem CID175727803
Molecular FormulaC19H36O5
Molecular Weight349.52 g/mol
Exact Mass349.29
IUPAC Name7,7,8,9,9-pentadeuterio-3-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid
SMILES[2H]C(C([2H])([2H])CCCCC(C)(C)C(=O)O)C([2H])([2H])CCCC(O)C(C)(C)C(=O)O
InChIInChI=1S/C19H36O5/c1-18(2,16(21)22)14-12-10-8-6-5-7-9-11-13-15(20)19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)/i5D,6D2,7D2
InChIKeyYVQTUCFYBOWJPD-FIIAWYQUSA-N
XLogP4.47
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Bempedoic Acid
CID 10472693
3-Hydroxyhexadecanoic acid
CID 301590
3R-Hydroxypalmitic acid
CID 15569776
Titanium, tris(isooctadecanoato-kappaO)(2-propanolato)-
CID 162941
Methyl 3-hydroxyhexadecanoate
CID 103553
Propylene Glycol Diisononanoate
CID 57347300
Polyglyceryl-10 Diisostearate
CID 121596030
Methoxy mycolic acid
CID 45266792
3-Hydroxy-16-methyl-heptadecanoic acid
CID 342516
3-Hydroxyoctadecanoic acid
CID 5282907
(S)-beta-hydroxypalmitic acid
CID 10989404
Isononanoic acid, mixed esters with heptanoic acid and pentaerythritol
CID 133065584

Frequently Asked Questions

What is the IUPAC name of 7,7,8,9,9-pentadeuterio-3-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid?
The IUPAC name of 7,7,8,9,9-pentadeuterio-3-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid (CID 175727803) is 7,7,8,9,9-pentadeuterio-3-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid.
What is the SMILES notation for 7,7,8,9,9-pentadeuterio-3-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid?
The canonical SMILES for 7,7,8,9,9-pentadeuterio-3-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid is [2H]C(C([2H])([2H])CCCCC(C)(C)C(=O)O)C([2H])([2H])CCCC(O)C(C)(C)C(=O)O.
What is the InChIKey of 7,7,8,9,9-pentadeuterio-3-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid?
The InChIKey is YVQTUCFYBOWJPD-FIIAWYQUSA-N. The full InChI is InChI=1S/C19H36O5/c1-18(2,16(21)22)14-12-10-8-6-5-7-9-11-13-15(20)19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)/i5D,6D2,7D2.
What are the key properties of 7,7,8,9,9-pentadeuterio-3-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid?
7,7,8,9,9-pentadeuterio-3-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid has a molecular weight of 349.52 g/mol, XLogP of 4.47, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,8,9,9-pentadeuterio-3-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid is sourced from PubChem (CID 175727803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).