benzoic acid;bis(3,5-dimethylheptane-3,5-diol)

C46H64O12 — CID 175418434

IUPACbenzoic acid;bis(3,5-dimethylheptane-3,5-diol)
SMILESCCC(C)(O)CC(C)(O)CC.CCC(C)(O)CC(C)(O)CC.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C9H20O2.4C7H6O2/c2*1-5-8(3,10)7-9(4,11)6-2;4*8-7(9)6-4-2-1-3-5-6/h2*10-11H,5-7H2,1-4H3;4*1-5H,(H,8,9)
InChIKeyORBMMKLWAWZFGU-UHFFFAOYSA-N
MW809.01 g/mol
LogP8.94
Rot. Bonds12

About benzoic acid;bis(3,5-dimethylheptane-3,5-diol)

benzoic acid;bis(3,5-dimethylheptane-3,5-diol) (PubChem CID 175418434) has the molecular formula C46H64O12 and a molecular weight of 809.01 g/mol. Its IUPAC name is benzoic acid;bis(3,5-dimethylheptane-3,5-diol).

Molecular Properties

Compound Namebenzoic acid;bis(3,5-dimethylheptane-3,5-diol)
PubChem CID175418434
Molecular FormulaC46H64O12
Molecular Weight809.01 g/mol
Exact Mass808.44
IUPAC Namebenzoic acid;bis(3,5-dimethylheptane-3,5-diol)
SMILESCCC(C)(O)CC(C)(O)CC.CCC(C)(O)CC(C)(O)CC.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C9H20O2.4C7H6O2/c2*1-5-8(3,10)7-9(4,11)6-2;4*8-7(9)6-4-2-1-3-5-6/h2*10-11H,5-7H2,1-4H3;4*1-5H,(H,8,9)
InChIKeyORBMMKLWAWZFGU-UHFFFAOYSA-N
XLogP8.94
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.01
LogP ≤ 58.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;bis(3,5-dimethylheptane-3,5-diol)?
The IUPAC name of benzoic acid;bis(3,5-dimethylheptane-3,5-diol) (CID 175418434) is benzoic acid;bis(3,5-dimethylheptane-3,5-diol).
What is the SMILES notation for benzoic acid;bis(3,5-dimethylheptane-3,5-diol)?
The canonical SMILES for benzoic acid;bis(3,5-dimethylheptane-3,5-diol) is CCC(C)(O)CC(C)(O)CC.CCC(C)(O)CC(C)(O)CC.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;bis(3,5-dimethylheptane-3,5-diol)?
The InChIKey is ORBMMKLWAWZFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H20O2.4C7H6O2/c2*1-5-8(3,10)7-9(4,11)6-2;4*8-7(9)6-4-2-1-3-5-6/h2*10-11H,5-7H2,1-4H3;4*1-5H,(H,8,9).
What are the key properties of benzoic acid;bis(3,5-dimethylheptane-3,5-diol)?
benzoic acid;bis(3,5-dimethylheptane-3,5-diol) has a molecular weight of 809.01 g/mol, XLogP of 8.94, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;bis(3,5-dimethylheptane-3,5-diol) is sourced from PubChem (CID 175418434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).