7-hydroxy-2,2,12,12-tetramethyltridecanedioic acid

C17H32O5 — CID 10018662

IUPAC7-hydroxy-2,2,12,12-tetramethyltridecanedioic acid
SMILESCC(C)(CCCCC(O)CCCCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C17H32O5/c1-16(2,14(19)20)11-7-5-9-13(18)10-6-8-12-17(3,4)15(21)22/h13,18H,5-12H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyZQYXXFWLWYNKAM-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.69
Rot. Bonds12

About 7-hydroxy-2,2,12,12-tetramethyltridecanedioic acid

7-hydroxy-2,2,12,12-tetramethyltridecanedioic acid (PubChem CID 10018662) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is 7-hydroxy-2,2,12,12-tetramethyltridecanedioic acid.

Molecular Properties

Compound Name7-hydroxy-2,2,12,12-tetramethyltridecanedioic acid
PubChem CID10018662
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name7-hydroxy-2,2,12,12-tetramethyltridecanedioic acid
SMILESCC(C)(CCCCC(O)CCCCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C17H32O5/c1-16(2,14(19)20)11-7-5-9-13(18)10-6-8-12-17(3,4)15(21)22/h13,18H,5-12H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyZQYXXFWLWYNKAM-UHFFFAOYSA-N
XLogP3.69
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.69
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-hydroxy-2,2,12,12-tetramethyltridecanedioic acid?
The IUPAC name of 7-hydroxy-2,2,12,12-tetramethyltridecanedioic acid (CID 10018662) is 7-hydroxy-2,2,12,12-tetramethyltridecanedioic acid.
What is the SMILES notation for 7-hydroxy-2,2,12,12-tetramethyltridecanedioic acid?
The canonical SMILES for 7-hydroxy-2,2,12,12-tetramethyltridecanedioic acid is CC(C)(CCCCC(O)CCCCC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of 7-hydroxy-2,2,12,12-tetramethyltridecanedioic acid?
The InChIKey is ZQYXXFWLWYNKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5/c1-16(2,14(19)20)11-7-5-9-13(18)10-6-8-12-17(3,4)15(21)22/h13,18H,5-12H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 7-hydroxy-2,2,12,12-tetramethyltridecanedioic acid?
7-hydroxy-2,2,12,12-tetramethyltridecanedioic acid has a molecular weight of 316.44 g/mol, XLogP of 3.69, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2,2,12,12-tetramethyltridecanedioic acid is sourced from PubChem (CID 10018662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).