bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol

C31H48O6 — CID 66900175

IUPACbis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol
SMILESCC(C)C(O)CC(O)C(C)C.CCCCc1ccc(C(=O)O)cc1.CCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/2C11H14O2.C9H20O2/c2*1-2-3-4-9-5-7-10(8-6-9)11(12)13;1-6(2)8(10)5-9(11)7(3)4/h2*5-8H,2-4H2,1H3,(H,12,13);6-11H,5H2,1-4H3
InChIKeyQMIHOYPTPRNDQD-UHFFFAOYSA-N
MW516.72 g/mol
LogP6.87
Rot. Bonds12

About bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol

bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol (PubChem CID 66900175) has the molecular formula C31H48O6 and a molecular weight of 516.72 g/mol. Its IUPAC name is bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol.

Molecular Properties

Compound Namebis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol
PubChem CID66900175
Molecular FormulaC31H48O6
Molecular Weight516.72 g/mol
Exact Mass516.35
IUPAC Namebis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol
SMILESCC(C)C(O)CC(O)C(C)C.CCCCc1ccc(C(=O)O)cc1.CCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/2C11H14O2.C9H20O2/c2*1-2-3-4-9-5-7-10(8-6-9)11(12)13;1-6(2)8(10)5-9(11)7(3)4/h2*5-8H,2-4H2,1H3,(H,12,13);6-11H,5H2,1-4H3
InChIKeyQMIHOYPTPRNDQD-UHFFFAOYSA-N
XLogP6.87
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze bis(4-butylbenzoic acid);2,6-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

4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
hexane-2,4-diol;bis(4-hexylbenzoic acid)
CID 121293587
4-[(5S)-5-methylnonyl]benzoic acid
CID 18641316
(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293611
(3R,5R)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293695
4-(4-dodecylphenyl)benzoic acid
CID 3092136
ethane;4-propylbenzoic acid
CID 91047964
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
3-methylheptane-2,4-diol;bis(4-propylbenzoic acid)
CID 121293680
4-[1-(4-heptylphenyl)heptyl]benzoic acid
CID 67568318

Frequently Asked Questions

What is the IUPAC name of bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol?
The IUPAC name of bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol (CID 66900175) is bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol.
What is the SMILES notation for bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol?
The canonical SMILES for bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol is CC(C)C(O)CC(O)C(C)C.CCCCc1ccc(C(=O)O)cc1.CCCCc1ccc(C(=O)O)cc1.
What is the InChIKey of bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol?
The InChIKey is QMIHOYPTPRNDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14O2.C9H20O2/c2*1-2-3-4-9-5-7-10(8-6-9)11(12)13;1-6(2)8(10)5-9(11)7(3)4/h2*5-8H,2-4H2,1H3,(H,12,13);6-11H,5H2,1-4H3.
What are the key properties of bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol?
bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol has a molecular weight of 516.72 g/mol, XLogP of 6.87, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol is sourced from PubChem (CID 66900175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).