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

C19H36O5 — CID 150503445

IUPAC7,7,8,9,9-pentadeuterio-8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid
SMILES[2H]C([2H])(CCCCC(C)(C)C(=O)O)C([2H])(O)C([2H])([2H])CCCCC(C)(C)C(=O)O
InChIInChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)/i11D2,12D2,15D
InChIKeyHYHMLYSLQUKXKP-ALWHKASXSA-N
MW349.52 g/mol
LogP4.47
Rot. Bonds14

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

7,7,8,9,9-pentadeuterio-8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid (PubChem CID 150503445) has the molecular formula C19H36O5 and a molecular weight of 349.52 g/mol. Its IUPAC name is 7,7,8,9,9-pentadeuterio-8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid.

Molecular Properties

Compound Name7,7,8,9,9-pentadeuterio-8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid
PubChem CID150503445
Molecular FormulaC19H36O5
Molecular Weight349.52 g/mol
Exact Mass349.29
IUPAC Name7,7,8,9,9-pentadeuterio-8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid
SMILES[2H]C([2H])(CCCCC(C)(C)C(=O)O)C([2H])(O)C([2H])([2H])CCCCC(C)(C)C(=O)O
InChIInChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)/i11D2,12D2,15D
InChIKeyHYHMLYSLQUKXKP-ALWHKASXSA-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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Frequently Asked Questions

What is the IUPAC name of 7,7,8,9,9-pentadeuterio-8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid?
The IUPAC name of 7,7,8,9,9-pentadeuterio-8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid (CID 150503445) is 7,7,8,9,9-pentadeuterio-8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid.
What is the SMILES notation for 7,7,8,9,9-pentadeuterio-8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid?
The canonical SMILES for 7,7,8,9,9-pentadeuterio-8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid is [2H]C([2H])(CCCCC(C)(C)C(=O)O)C([2H])(O)C([2H])([2H])CCCCC(C)(C)C(=O)O.
What is the InChIKey of 7,7,8,9,9-pentadeuterio-8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid?
The InChIKey is HYHMLYSLQUKXKP-ALWHKASXSA-N. The full InChI is InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)/i11D2,12D2,15D.
What are the key properties of 7,7,8,9,9-pentadeuterio-8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid?
7,7,8,9,9-pentadeuterio-8-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-8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid is sourced from PubChem (CID 150503445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).