benzoic acid;3,5-diethylheptane-2,4-diol

C25H36O6 — CID 174776742

IUPACbenzoic acid;3,5-diethylheptane-2,4-diol
SMILESCCC(CC)C(O)C(CC)C(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C11H24O2.2C7H6O2/c1-5-9(6-2)11(13)10(7-3)8(4)12;2*8-7(9)6-4-2-1-3-5-6/h8-13H,5-7H2,1-4H3;2*1-5H,(H,8,9)
InChIKeyBELCQGGSVNIRBP-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.96
Rot. Bonds8

About benzoic acid;3,5-diethylheptane-2,4-diol

benzoic acid;3,5-diethylheptane-2,4-diol (PubChem CID 174776742) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is benzoic acid;3,5-diethylheptane-2,4-diol.

Molecular Properties

Compound Namebenzoic acid;3,5-diethylheptane-2,4-diol
PubChem CID174776742
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Namebenzoic acid;3,5-diethylheptane-2,4-diol
SMILESCCC(CC)C(O)C(CC)C(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C11H24O2.2C7H6O2/c1-5-9(6-2)11(13)10(7-3)8(4)12;2*8-7(9)6-4-2-1-3-5-6/h8-13H,5-7H2,1-4H3;2*1-5H,(H,8,9)
InChIKeyBELCQGGSVNIRBP-UHFFFAOYSA-N
XLogP4.96
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzoic acid;3-ethyl-4-methylhexane-1,1-diol
CID 175153086
benzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol
CID 86084413
benzoic acid;4-ethyl-2-methylhexane-2,3-diol
CID 67159459
benzoic acid;4-propylheptane-3,5-diol
CID 66896596
benzoic acid;2-ethylhexane-1,3-diol
CID 66899565
benzoic acid;3-methylheptane-2,4-diol
CID 174643934
benzoic acid;4-ethyloctane-3,5-diol;4-propyloctane-3,5-diol
CID 174482962
benzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol
CID 86084308
benzoic acid;methanol
CID 67901482
benzoic acid;butane-1,3-diol
CID 66626965
benzoic acid;2,2-dimethylpentane-1,3-diol
CID 66725246
benzoic acid;2,6-dimethylnonane-3,7-diol
CID 174428365

Frequently Asked Questions

What is the IUPAC name of benzoic acid;3,5-diethylheptane-2,4-diol?
The IUPAC name of benzoic acid;3,5-diethylheptane-2,4-diol (CID 174776742) is benzoic acid;3,5-diethylheptane-2,4-diol.
What is the SMILES notation for benzoic acid;3,5-diethylheptane-2,4-diol?
The canonical SMILES for benzoic acid;3,5-diethylheptane-2,4-diol is CCC(CC)C(O)C(CC)C(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;3,5-diethylheptane-2,4-diol?
The InChIKey is BELCQGGSVNIRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2.2C7H6O2/c1-5-9(6-2)11(13)10(7-3)8(4)12;2*8-7(9)6-4-2-1-3-5-6/h8-13H,5-7H2,1-4H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;3,5-diethylheptane-2,4-diol?
benzoic acid;3,5-diethylheptane-2,4-diol has a molecular weight of 432.56 g/mol, XLogP of 4.96, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;3,5-diethylheptane-2,4-diol is sourced from PubChem (CID 174776742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).