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

C25H36O6 — CID 69209460

IUPACbenzoic acid;3-ethyl-2,4,4-trimethylhexane-2,3-diol
SMILESCCC(C)(C)C(O)(CC)C(C)(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C11H24O2.2C7H6O2/c1-7-9(3,4)11(13,8-2)10(5,6)12;2*8-7(9)6-4-2-1-3-5-6/h12-13H,7-8H2,1-6H3;2*1-5H,(H,8,9)
InChIKeyFFRRBCDNMXCKEN-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.10
Rot. Bonds6

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

benzoic acid;3-ethyl-2,4,4-trimethylhexane-2,3-diol (PubChem CID 69209460) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is benzoic acid;3-ethyl-2,4,4-trimethylhexane-2,3-diol.

Molecular Properties

Compound Namebenzoic acid;3-ethyl-2,4,4-trimethylhexane-2,3-diol
PubChem CID69209460
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Namebenzoic acid;3-ethyl-2,4,4-trimethylhexane-2,3-diol
SMILESCCC(C)(C)C(O)(CC)C(C)(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C11H24O2.2C7H6O2/c1-7-9(3,4)11(13,8-2)10(5,6)12;2*8-7(9)6-4-2-1-3-5-6/h12-13H,7-8H2,1-6H3;2*1-5H,(H,8,9)
InChIKeyFFRRBCDNMXCKEN-UHFFFAOYSA-N
XLogP5.10
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzoic acid;bis(3,5-dimethylheptane-3,5-diol)
CID 175418434
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benzoic acid;2,4,4-trimethylhexane-2,3-diol
CID 67160140
benzoic acid;bis(propan-1-ol)
CID 175024841
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benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
CID 87293530
CID 87293530
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CID 162272407

Frequently Asked Questions

What is the IUPAC name of benzoic acid;3-ethyl-2,4,4-trimethylhexane-2,3-diol?
The IUPAC name of benzoic acid;3-ethyl-2,4,4-trimethylhexane-2,3-diol (CID 69209460) is benzoic acid;3-ethyl-2,4,4-trimethylhexane-2,3-diol.
What is the SMILES notation for benzoic acid;3-ethyl-2,4,4-trimethylhexane-2,3-diol?
The canonical SMILES for benzoic acid;3-ethyl-2,4,4-trimethylhexane-2,3-diol is CCC(C)(C)C(O)(CC)C(C)(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;3-ethyl-2,4,4-trimethylhexane-2,3-diol?
The InChIKey is FFRRBCDNMXCKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2.2C7H6O2/c1-7-9(3,4)11(13,8-2)10(5,6)12;2*8-7(9)6-4-2-1-3-5-6/h12-13H,7-8H2,1-6H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;3-ethyl-2,4,4-trimethylhexane-2,3-diol?
benzoic acid;3-ethyl-2,4,4-trimethylhexane-2,3-diol has a molecular weight of 432.56 g/mol, XLogP of 5.10, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;3-ethyl-2,4,4-trimethylhexane-2,3-diol is sourced from PubChem (CID 69209460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).