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

C44H60O12 — CID 175571670

IUPACbenzoic acid;2-methylheptane-3,5-diol;3-methylheptane-3,5-diol
SMILESCCC(O)CC(C)(O)CC.CCC(O)CC(O)C(C)C.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C8H18O2.4C7H6O2/c1-4-7(9)5-8(10)6(2)3;1-4-7(9)6-8(3,10)5-2;4*8-7(9)6-4-2-1-3-5-6/h6-10H,4-5H2,1-3H3;7,9-10H,4-6H2,1-3H3;4*1-5H,(H,8,9)
InChIKeyQKLYEWYRUGTLQU-UHFFFAOYSA-N
MW780.95 g/mol
LogP8.01
Rot. Bonds12

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

benzoic acid;2-methylheptane-3,5-diol;3-methylheptane-3,5-diol (PubChem CID 175571670) has the molecular formula C44H60O12 and a molecular weight of 780.95 g/mol. Its IUPAC name is benzoic acid;2-methylheptane-3,5-diol;3-methylheptane-3,5-diol.

Molecular Properties

Compound Namebenzoic acid;2-methylheptane-3,5-diol;3-methylheptane-3,5-diol
PubChem CID175571670
Molecular FormulaC44H60O12
Molecular Weight780.95 g/mol
Exact Mass780.41
IUPAC Namebenzoic acid;2-methylheptane-3,5-diol;3-methylheptane-3,5-diol
SMILESCCC(O)CC(C)(O)CC.CCC(O)CC(O)C(C)C.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C8H18O2.4C7H6O2/c1-4-7(9)5-8(10)6(2)3;1-4-7(9)6-8(3,10)5-2;4*8-7(9)6-4-2-1-3-5-6/h6-10H,4-5H2,1-3H3;7,9-10H,4-6H2,1-3H3;4*1-5H,(H,8,9)
InChIKeyQKLYEWYRUGTLQU-UHFFFAOYSA-N
XLogP8.01
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.95
LogP ≤ 58.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze benzoic acid;2-methylheptane-3,5-diol;3-methylheptane-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

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-methylheptane-3,5-diol;3-methylheptane-3,5-diol?
The IUPAC name of benzoic acid;2-methylheptane-3,5-diol;3-methylheptane-3,5-diol (CID 175571670) is benzoic acid;2-methylheptane-3,5-diol;3-methylheptane-3,5-diol.
What is the SMILES notation for benzoic acid;2-methylheptane-3,5-diol;3-methylheptane-3,5-diol?
The canonical SMILES for benzoic acid;2-methylheptane-3,5-diol;3-methylheptane-3,5-diol is CCC(O)CC(C)(O)CC.CCC(O)CC(O)C(C)C.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-methylheptane-3,5-diol;3-methylheptane-3,5-diol?
The InChIKey is QKLYEWYRUGTLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18O2.4C7H6O2/c1-4-7(9)5-8(10)6(2)3;1-4-7(9)6-8(3,10)5-2;4*8-7(9)6-4-2-1-3-5-6/h6-10H,4-5H2,1-3H3;7,9-10H,4-6H2,1-3H3;4*1-5H,(H,8,9).
What are the key properties of benzoic acid;2-methylheptane-3,5-diol;3-methylheptane-3,5-diol?
benzoic acid;2-methylheptane-3,5-diol;3-methylheptane-3,5-diol has a molecular weight of 780.95 g/mol, XLogP of 8.01, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-methylheptane-3,5-diol;3-methylheptane-3,5-diol is sourced from PubChem (CID 175571670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).