benzoic acid;2,2-dimethylheptane-3,5-diol

C23H32O6 — CID 66896604

IUPACbenzoic acid;2,2-dimethylheptane-3,5-diol
SMILESCCC(O)CC(O)C(C)(C)C.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C9H20O2.2C7H6O2/c1-5-7(10)6-8(11)9(2,3)4;2*8-7(9)6-4-2-1-3-5-6/h7-8,10-11H,5-6H2,1-4H3;2*1-5H,(H,8,9)
InChIKeySOAGYFUGXXMBMJ-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.32
Rot. Bonds5

About benzoic acid;2,2-dimethylheptane-3,5-diol

benzoic acid;2,2-dimethylheptane-3,5-diol (PubChem CID 66896604) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is benzoic acid;2,2-dimethylheptane-3,5-diol.

Molecular Properties

Compound Namebenzoic acid;2,2-dimethylheptane-3,5-diol
PubChem CID66896604
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Namebenzoic acid;2,2-dimethylheptane-3,5-diol
SMILESCCC(O)CC(O)C(C)(C)C.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C9H20O2.2C7H6O2/c1-5-7(10)6-8(11)9(2,3)4;2*8-7(9)6-4-2-1-3-5-6/h7-8,10-11H,5-6H2,1-4H3;2*1-5H,(H,8,9)
InChIKeySOAGYFUGXXMBMJ-UHFFFAOYSA-N
XLogP4.32
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze benzoic acid;2,2-dimethylheptane-3,5-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

benzenesulfonic acid;benzoic acid;heptane-3,5-diol
CID 90416494
benzoic acid;2-methylheptane-3,5-diol;3-methylheptane-3,5-diol
CID 175571670
benzoic acid;2,2-dimethylpentane-1,3-diol
CID 66725246
(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293611
(3R,5R)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293695
benzoic acid;4-ethyl-2-methylhexane-2,3-diol
CID 67159459
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
benzoic acid;4-methyloctane-3,4-diol
CID 69100212
benzenesulfonic acid;benzoic acid;butane-1,2-diol
CID 90416599
benzoic acid;3-ethyl-4-methylhexane-1,1-diol
CID 175153086
benzoic acid;methanol
CID 67901482
benzoic acid;4-propylheptane-3,5-diol
CID 66896596

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2,2-dimethylheptane-3,5-diol?
The IUPAC name of benzoic acid;2,2-dimethylheptane-3,5-diol (CID 66896604) is benzoic acid;2,2-dimethylheptane-3,5-diol.
What is the SMILES notation for benzoic acid;2,2-dimethylheptane-3,5-diol?
The canonical SMILES for benzoic acid;2,2-dimethylheptane-3,5-diol is CCC(O)CC(O)C(C)(C)C.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2,2-dimethylheptane-3,5-diol?
The InChIKey is SOAGYFUGXXMBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2.2C7H6O2/c1-5-7(10)6-8(11)9(2,3)4;2*8-7(9)6-4-2-1-3-5-6/h7-8,10-11H,5-6H2,1-4H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;2,2-dimethylheptane-3,5-diol?
benzoic acid;2,2-dimethylheptane-3,5-diol has a molecular weight of 404.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2,2-dimethylheptane-3,5-diol is sourced from PubChem (CID 66896604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).