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

C22H30O6 — CID 174643934

IUPACbenzoic acid;3-methylheptane-2,4-diol
SMILESCCCC(O)C(C)C(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H18O2.2C7H6O2/c1-4-5-8(10)6(2)7(3)9;2*8-7(9)6-4-2-1-3-5-6/h6-10H,4-5H2,1-3H3;2*1-5H,(H,8,9)
InChIKeyZGSRJZNVYVSUID-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.93
Rot. Bonds6

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

benzoic acid;3-methylheptane-2,4-diol (PubChem CID 174643934) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is benzoic acid;3-methylheptane-2,4-diol.

Molecular Properties

Compound Namebenzoic acid;3-methylheptane-2,4-diol
PubChem CID174643934
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Namebenzoic acid;3-methylheptane-2,4-diol
SMILESCCCC(O)C(C)C(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C8H18O2.2C7H6O2/c1-4-5-8(10)6(2)7(3)9;2*8-7(9)6-4-2-1-3-5-6/h6-10H,4-5H2,1-3H3;2*1-5H,(H,8,9)
InChIKeyZGSRJZNVYVSUID-UHFFFAOYSA-N
XLogP3.93
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze benzoic acid;3-methylheptane-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

3-methylheptane-2,4-diol;bis(4-propylbenzoic acid)
CID 121293680
benzoic acid;4-propylheptane-3,5-diol
CID 66896596
benzoic acid;2-ethylhexane-1,3-diol
CID 66899565
benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol
CID 174482962
benzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol
CID 86084413
benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol
CID 159623984
benzoic acid;5,5-dipropylnonane-4,6-diol
CID 67159860
2-(3,5-dihydroxy-4-methyloctyl)benzoic acid
CID 68797210
benzoic acid;bis(propan-1-ol)
CID 175024841
benzoic acid;butane-1,3-diol
CID 66626965
benzoic acid;decan-5-ol
CID 71345643
phenacyl 2-propylpentanoate
CID 3018234

Frequently Asked Questions

What is the IUPAC name of benzoic acid;3-methylheptane-2,4-diol?
The IUPAC name of benzoic acid;3-methylheptane-2,4-diol (CID 174643934) is benzoic acid;3-methylheptane-2,4-diol.
What is the SMILES notation for benzoic acid;3-methylheptane-2,4-diol?
The canonical SMILES for benzoic acid;3-methylheptane-2,4-diol is CCCC(O)C(C)C(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;3-methylheptane-2,4-diol?
The InChIKey is ZGSRJZNVYVSUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.2C7H6O2/c1-4-5-8(10)6(2)7(3)9;2*8-7(9)6-4-2-1-3-5-6/h6-10H,4-5H2,1-3H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;3-methylheptane-2,4-diol?
benzoic acid;3-methylheptane-2,4-diol has a molecular weight of 390.48 g/mol, XLogP of 3.93, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;3-methylheptane-2,4-diol is sourced from PubChem (CID 174643934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).