benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol

C24H34O6 — CID 174429381

IUPACbenzoic acid;2,3,4,5-tetramethylhexane-1,6-diol
SMILESCC(CO)C(C)C(C)C(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C10H22O2.2C7H6O2/c1-7(5-11)9(3)10(4)8(2)6-12;2*8-7(9)6-4-2-1-3-5-6/h7-12H,5-6H2,1-4H3;2*1-5H,(H,8,9)
InChIKeyNXUDNSZAFIVDEG-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.28
Rot. Bonds7

About benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol

benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol (PubChem CID 174429381) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol.

Molecular Properties

Compound Namebenzoic acid;2,3,4,5-tetramethylhexane-1,6-diol
PubChem CID174429381
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Namebenzoic acid;2,3,4,5-tetramethylhexane-1,6-diol
SMILESCC(CO)C(C)C(C)C(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C10H22O2.2C7H6O2/c1-7(5-11)9(3)10(4)8(2)6-12;2*8-7(9)6-4-2-1-3-5-6/h7-12H,5-6H2,1-4H3;2*1-5H,(H,8,9)
InChIKeyNXUDNSZAFIVDEG-UHFFFAOYSA-N
XLogP4.28
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol?
The IUPAC name of benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol (CID 174429381) is benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol.
What is the SMILES notation for benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol?
The canonical SMILES for benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol is CC(CO)C(C)C(C)C(C)CO.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol?
The InChIKey is NXUDNSZAFIVDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2.2C7H6O2/c1-7(5-11)9(3)10(4)8(2)6-12;2*8-7(9)6-4-2-1-3-5-6/h7-12H,5-6H2,1-4H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol?
benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol has a molecular weight of 418.53 g/mol, XLogP of 4.28, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol is sourced from PubChem (CID 174429381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).