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

C21H28O6 — CID 66725246

IUPACbenzoic acid;2,2-dimethylpentane-1,3-diol
SMILESCCC(O)C(C)(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.C7H16O2/c2*8-7(9)6-4-2-1-3-5-6;1-4-6(9)7(2,3)5-8/h2*1-5H,(H,8,9);6,8-9H,4-5H2,1-3H3
InChIKeyZTBWBBFCPDFZIE-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.55
Rot. Bonds5

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

benzoic acid;2,2-dimethylpentane-1,3-diol (PubChem CID 66725246) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is benzoic acid;2,2-dimethylpentane-1,3-diol.

Molecular Properties

Compound Namebenzoic acid;2,2-dimethylpentane-1,3-diol
PubChem CID66725246
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Namebenzoic acid;2,2-dimethylpentane-1,3-diol
SMILESCCC(O)C(C)(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.C7H16O2/c2*8-7(9)6-4-2-1-3-5-6;1-4-6(9)7(2,3)5-8/h2*1-5H,(H,8,9);6,8-9H,4-5H2,1-3H3
InChIKeyZTBWBBFCPDFZIE-UHFFFAOYSA-N
XLogP3.55
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzoic acid;4-methyloctane-3,4-diol
CID 69100212
(3-hydroxy-2,2-dimethylpentyl) benzoate
CID 23125992
benzoic acid;2,2-dimethylheptane-3,5-diol
CID 66896604
benzoic acid;bis(propan-1-ol)
CID 175024841
benzoic acid;2,4,4-trimethylhexane-2,3-diol
CID 67160140
benzoic acid;4-ethyl-2-methylhexane-2,3-diol
CID 67159459
benzoic acid;2,3-dimethylbutane-1,2-diol
CID 69304808
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol)
CID 70478069
benzoic acid;methanol
CID 67901482
2,3-dihydroxy-1-phenylpropan-1-one;terephthalic acid
CID 160588894
benzoic acid;butane-1,3-diol
CID 66626965

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2,2-dimethylpentane-1,3-diol?
The IUPAC name of benzoic acid;2,2-dimethylpentane-1,3-diol (CID 66725246) is benzoic acid;2,2-dimethylpentane-1,3-diol.
What is the SMILES notation for benzoic acid;2,2-dimethylpentane-1,3-diol?
The canonical SMILES for benzoic acid;2,2-dimethylpentane-1,3-diol is CCC(O)C(C)(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2,2-dimethylpentane-1,3-diol?
The InChIKey is ZTBWBBFCPDFZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.C7H16O2/c2*8-7(9)6-4-2-1-3-5-6;1-4-6(9)7(2,3)5-8/h2*1-5H,(H,8,9);6,8-9H,4-5H2,1-3H3.
What are the key properties of benzoic acid;2,2-dimethylpentane-1,3-diol?
benzoic acid;2,2-dimethylpentane-1,3-diol has a molecular weight of 376.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2,2-dimethylpentane-1,3-diol is sourced from PubChem (CID 66725246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).