benzoic acid;2-methylhept-6-ene-2,4-diol

C22H28O6 — CID 66896154

IUPACbenzoic acid;2-methylhept-6-ene-2,4-diol
SMILESC=CCC(O)CC(C)(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H16O2.2C7H6O2/c1-4-5-7(9)6-8(2,3)10;2*8-7(9)6-4-2-1-3-5-6/h4,7,9-10H,1,5-6H2,2-3H3;2*1-5H,(H,8,9)
InChIKeyJNJDEFPHYQMCIY-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.85
Rot. Bonds6

About benzoic acid;2-methylhept-6-ene-2,4-diol

benzoic acid;2-methylhept-6-ene-2,4-diol (PubChem CID 66896154) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is benzoic acid;2-methylhept-6-ene-2,4-diol.

Molecular Properties

Compound Namebenzoic acid;2-methylhept-6-ene-2,4-diol
PubChem CID66896154
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Namebenzoic acid;2-methylhept-6-ene-2,4-diol
SMILESC=CCC(O)CC(C)(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H16O2.2C7H6O2/c1-4-5-7(9)6-8(2,3)10;2*8-7(9)6-4-2-1-3-5-6/h4,7,9-10H,1,5-6H2,2-3H3;2*1-5H,(H,8,9)
InChIKeyJNJDEFPHYQMCIY-UHFFFAOYSA-N
XLogP3.85
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzoic acid;2-methylhept-6-ene-2,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzoic acid;dec-1-ene-4,6-diol
CID 68742296
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
1,2-diphenylethane-1,2-dione;4-methyl-1-phenylpentane-1,2,4-triol
CID 174766499
N-[(3S)-3-hydroxyhex-5-enyl]benzamide
CID 101251672
benzoic acid;ethane;ethene
CID 143334069
benzoic acid;ethene
CID 160765727
benzoic acid;methanol
CID 67901482
[1-(tert-butylamino)-1-oxopent-4-en-2-yl] benzoate
CID 12066047
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-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol
CID 90417811

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-methylhept-6-ene-2,4-diol?
The IUPAC name of benzoic acid;2-methylhept-6-ene-2,4-diol (CID 66896154) is benzoic acid;2-methylhept-6-ene-2,4-diol.
What is the SMILES notation for benzoic acid;2-methylhept-6-ene-2,4-diol?
The canonical SMILES for benzoic acid;2-methylhept-6-ene-2,4-diol is C=CCC(O)CC(C)(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-methylhept-6-ene-2,4-diol?
The InChIKey is JNJDEFPHYQMCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.2C7H6O2/c1-4-5-7(9)6-8(2,3)10;2*8-7(9)6-4-2-1-3-5-6/h4,7,9-10H,1,5-6H2,2-3H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;2-methylhept-6-ene-2,4-diol?
benzoic acid;2-methylhept-6-ene-2,4-diol has a molecular weight of 388.46 g/mol, XLogP of 3.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-methylhept-6-ene-2,4-diol is sourced from PubChem (CID 66896154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).