3,7-dihydroxy-2,5,8,8-tetramethylnonanoic acid

C13H26O4 — CID 91265797

IUPAC3,7-dihydroxy-2,5,8,8-tetramethylnonanoic acid
SMILESCC(CC(O)C(C)C(=O)O)CC(O)C(C)(C)C
InChIInChI=1S/C13H26O4/c1-8(7-11(15)13(3,4)5)6-10(14)9(2)12(16)17/h8-11,14-15H,6-7H2,1-5H3,(H,16,17)
InChIKeySZMKUHQHGBJRJA-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.89
Rot. Bonds6

About 3,7-dihydroxy-2,5,8,8-tetramethylnonanoic acid

3,7-dihydroxy-2,5,8,8-tetramethylnonanoic acid (PubChem CID 91265797) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3,7-dihydroxy-2,5,8,8-tetramethylnonanoic acid.

Molecular Properties

Compound Name3,7-dihydroxy-2,5,8,8-tetramethylnonanoic acid
PubChem CID91265797
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name3,7-dihydroxy-2,5,8,8-tetramethylnonanoic acid
SMILESCC(CC(O)C(C)C(=O)O)CC(O)C(C)(C)C
InChIInChI=1S/C13H26O4/c1-8(7-11(15)13(3,4)5)6-10(14)9(2)12(16)17/h8-11,14-15H,6-7H2,1-5H3,(H,16,17)
InChIKeySZMKUHQHGBJRJA-UHFFFAOYSA-N
XLogP1.89
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-dihydroxy-2,5,8,8-tetramethylnonanoic acid?
The IUPAC name of 3,7-dihydroxy-2,5,8,8-tetramethylnonanoic acid (CID 91265797) is 3,7-dihydroxy-2,5,8,8-tetramethylnonanoic acid.
What is the SMILES notation for 3,7-dihydroxy-2,5,8,8-tetramethylnonanoic acid?
The canonical SMILES for 3,7-dihydroxy-2,5,8,8-tetramethylnonanoic acid is CC(CC(O)C(C)C(=O)O)CC(O)C(C)(C)C.
What is the InChIKey of 3,7-dihydroxy-2,5,8,8-tetramethylnonanoic acid?
The InChIKey is SZMKUHQHGBJRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-8(7-11(15)13(3,4)5)6-10(14)9(2)12(16)17/h8-11,14-15H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 3,7-dihydroxy-2,5,8,8-tetramethylnonanoic acid?
3,7-dihydroxy-2,5,8,8-tetramethylnonanoic acid has a molecular weight of 246.35 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydroxy-2,5,8,8-tetramethylnonanoic acid is sourced from PubChem (CID 91265797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).