benzoic acid;4-methyloctane-3,4-diol

C23H32O6 — CID 69100212

IUPACbenzoic acid;4-methyloctane-3,4-diol
SMILESCCCCC(C)(O)C(O)CC.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C9H20O2.2C7H6O2/c1-4-6-7-9(3,11)8(10)5-2;2*8-7(9)6-4-2-1-3-5-6/h8,10-11H,4-7H2,1-3H3;2*1-5H,(H,8,9)
InChIKeyYYGQXBDPMZSQOL-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.47
Rot. Bonds7

About benzoic acid;4-methyloctane-3,4-diol

benzoic acid;4-methyloctane-3,4-diol (PubChem CID 69100212) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is benzoic acid;4-methyloctane-3,4-diol.

Molecular Properties

Compound Namebenzoic acid;4-methyloctane-3,4-diol
PubChem CID69100212
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Namebenzoic acid;4-methyloctane-3,4-diol
SMILESCCCCC(C)(O)C(O)CC.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C9H20O2.2C7H6O2/c1-4-6-7-9(3,11)8(10)5-2;2*8-7(9)6-4-2-1-3-5-6/h8,10-11H,4-7H2,1-3H3;2*1-5H,(H,8,9)
InChIKeyYYGQXBDPMZSQOL-UHFFFAOYSA-N
XLogP4.47
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzoic acid;2,2-dimethylpentane-1,3-diol
CID 66725246
benzoic acid;4-butyloctane-1,4-diol
CID 174461448
benzoic acid;3-butyl-3-methylpentane-2,4-diol;dihydroxy(diphenyl)phosphanium
CID 175697667
benzoic acid;decan-5-ol
CID 71345643
benzoic acid;4-ethyl-2-methylhexane-2,3-diol
CID 67159459
benzoic acid;5,5-dipropylnonane-4,6-diol
CID 67159860
benzoic acid;2,2-dimethylheptane-3,5-diol
CID 66896604
benzoic acid;2-ethylhexanoic acid;propanoic acid
CID 166709274
ethane-1,2-diol;3-methyloctane-4,4-diol;terephthalic acid
CID 175100240
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
benzoic acid;hexan-1-ol
CID 163447913

Frequently Asked Questions

What is the IUPAC name of benzoic acid;4-methyloctane-3,4-diol?
The IUPAC name of benzoic acid;4-methyloctane-3,4-diol (CID 69100212) is benzoic acid;4-methyloctane-3,4-diol.
What is the SMILES notation for benzoic acid;4-methyloctane-3,4-diol?
The canonical SMILES for benzoic acid;4-methyloctane-3,4-diol is CCCCC(C)(O)C(O)CC.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;4-methyloctane-3,4-diol?
The InChIKey is YYGQXBDPMZSQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2.2C7H6O2/c1-4-6-7-9(3,11)8(10)5-2;2*8-7(9)6-4-2-1-3-5-6/h8,10-11H,4-7H2,1-3H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;4-methyloctane-3,4-diol?
benzoic acid;4-methyloctane-3,4-diol has a molecular weight of 404.50 g/mol, XLogP of 4.47, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4-methyloctane-3,4-diol is sourced from PubChem (CID 69100212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).