benzoic acid;2,3-dimethylbutane-1,2-diol

C20H26O6 — CID 69304808

IUPACbenzoic acid;2,3-dimethylbutane-1,2-diol
SMILESCC(C)C(C)(O)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.C6H14O2/c2*8-7(9)6-4-2-1-3-5-6;1-5(2)6(3,8)4-7/h2*1-5H,(H,8,9);5,7-8H,4H2,1-3H3
InChIKeyQSIXVWALFQEYOJ-UHFFFAOYSA-N
MW362.42 g/mol
LogP3.16
Rot. Bonds4

About benzoic acid;2,3-dimethylbutane-1,2-diol

benzoic acid;2,3-dimethylbutane-1,2-diol (PubChem CID 69304808) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is benzoic acid;2,3-dimethylbutane-1,2-diol.

Molecular Properties

Compound Namebenzoic acid;2,3-dimethylbutane-1,2-diol
PubChem CID69304808
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Namebenzoic acid;2,3-dimethylbutane-1,2-diol
SMILESCC(C)C(C)(O)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.C6H14O2/c2*8-7(9)6-4-2-1-3-5-6;1-5(2)6(3,8)4-7/h2*1-5H,(H,8,9);5,7-8H,4H2,1-3H3
InChIKeyQSIXVWALFQEYOJ-UHFFFAOYSA-N
XLogP3.16
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;2,3-dimethylbutane-1,2-diol?
The IUPAC name of benzoic acid;2,3-dimethylbutane-1,2-diol (CID 69304808) is benzoic acid;2,3-dimethylbutane-1,2-diol.
What is the SMILES notation for benzoic acid;2,3-dimethylbutane-1,2-diol?
The canonical SMILES for benzoic acid;2,3-dimethylbutane-1,2-diol is CC(C)C(C)(O)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2,3-dimethylbutane-1,2-diol?
The InChIKey is QSIXVWALFQEYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.C6H14O2/c2*8-7(9)6-4-2-1-3-5-6;1-5(2)6(3,8)4-7/h2*1-5H,(H,8,9);5,7-8H,4H2,1-3H3.
What are the key properties of benzoic acid;2,3-dimethylbutane-1,2-diol?
benzoic acid;2,3-dimethylbutane-1,2-diol has a molecular weight of 362.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2,3-dimethylbutane-1,2-diol is sourced from PubChem (CID 69304808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).