benzoic acid;2,4,4-trimethylhexane-2,3-diol

C23H32O6 — CID 67160140

IUPACbenzoic acid;2,4,4-trimethylhexane-2,3-diol
SMILESCCC(C)(C)C(O)C(C)(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C9H20O2.2C7H6O2/c1-6-8(2,3)7(10)9(4,5)11;2*8-7(9)6-4-2-1-3-5-6/h7,10-11H,6H2,1-5H3;2*1-5H,(H,8,9)
InChIKeyQWDVMMJLIUKYLF-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.32
Rot. Bonds5

About benzoic acid;2,4,4-trimethylhexane-2,3-diol

benzoic acid;2,4,4-trimethylhexane-2,3-diol (PubChem CID 67160140) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is benzoic acid;2,4,4-trimethylhexane-2,3-diol.

Molecular Properties

Compound Namebenzoic acid;2,4,4-trimethylhexane-2,3-diol
PubChem CID67160140
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Namebenzoic acid;2,4,4-trimethylhexane-2,3-diol
SMILESCCC(C)(C)C(O)C(C)(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C9H20O2.2C7H6O2/c1-6-8(2,3)7(10)9(4,5)11;2*8-7(9)6-4-2-1-3-5-6/h7,10-11H,6H2,1-5H3;2*1-5H,(H,8,9)
InChIKeyQWDVMMJLIUKYLF-UHFFFAOYSA-N
XLogP4.32
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzoic acid;4-ethyl-2-methylhexane-2,3-diol
CID 67159459
benzoic acid;bis(3,5-dimethylheptane-3,5-diol)
CID 175418434
benzoic acid;2,2-dimethylpentane-1,3-diol
CID 66725246
benzoic acid;3-ethyl-2,4,4-trimethylhexane-2,3-diol
CID 69209460
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CID 57064047
benzoic acid;methanol
CID 67901482
benzoic acid;4-propylheptane-3,5-diol
CID 66896596
benzoic acid;bis(propan-1-ol)
CID 175024841
benzoic acid;2,3-dimethylbutane-1,2-diol
CID 69304808
benzoic acid;4-methyloctane-3,4-diol
CID 69100212
benzoic acid;2,2-dimethylheptane-3,5-diol
CID 66896604
benzoic acid;methanamine
CID 158244769

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2,4,4-trimethylhexane-2,3-diol?
The IUPAC name of benzoic acid;2,4,4-trimethylhexane-2,3-diol (CID 67160140) is benzoic acid;2,4,4-trimethylhexane-2,3-diol.
What is the SMILES notation for benzoic acid;2,4,4-trimethylhexane-2,3-diol?
The canonical SMILES for benzoic acid;2,4,4-trimethylhexane-2,3-diol is CCC(C)(C)C(O)C(C)(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2,4,4-trimethylhexane-2,3-diol?
The InChIKey is QWDVMMJLIUKYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2.2C7H6O2/c1-6-8(2,3)7(10)9(4,5)11;2*8-7(9)6-4-2-1-3-5-6/h7,10-11H,6H2,1-5H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;2,4,4-trimethylhexane-2,3-diol?
benzoic acid;2,4,4-trimethylhexane-2,3-diol has a molecular weight of 404.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2,4,4-trimethylhexane-2,3-diol is sourced from PubChem (CID 67160140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).