benzoic acid;2,6-dimethylnonane-3,7-diol

C25H36O6 — CID 174428365

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

About benzoic acid;2,6-dimethylnonane-3,7-diol

benzoic acid;2,6-dimethylnonane-3,7-diol (PubChem CID 174428365) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is benzoic acid;2,6-dimethylnonane-3,7-diol.

Molecular Properties

Compound Namebenzoic acid;2,6-dimethylnonane-3,7-diol
PubChem CID174428365
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Namebenzoic acid;2,6-dimethylnonane-3,7-diol
SMILESCCC(O)C(C)CCC(O)C(C)C.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C11H24O2.2C7H6O2/c1-5-10(12)9(4)6-7-11(13)8(2)3;2*8-7(9)6-4-2-1-3-5-6/h8-13H,5-7H2,1-4H3;2*1-5H,(H,8,9)
InChIKeyHITNVAKMDBINJZ-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

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CID 174643934
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benzoic acid;butane-1,3-diol
CID 66626965
benzoic acid;2-ethylhexane-1,3-diol
CID 66899565
benzoic acid;2-methylheptane-3,5-diol;3-methylheptane-3,5-diol
CID 175571670
benzoic acid;2,2-dimethylheptane-3,5-diol
CID 66896604
benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol
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Frequently Asked Questions

What is the IUPAC name of benzoic acid;2,6-dimethylnonane-3,7-diol?
The IUPAC name of benzoic acid;2,6-dimethylnonane-3,7-diol (CID 174428365) is benzoic acid;2,6-dimethylnonane-3,7-diol.
What is the SMILES notation for benzoic acid;2,6-dimethylnonane-3,7-diol?
The canonical SMILES for benzoic acid;2,6-dimethylnonane-3,7-diol is CCC(O)C(C)CCC(O)C(C)C.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2,6-dimethylnonane-3,7-diol?
The InChIKey is HITNVAKMDBINJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2.2C7H6O2/c1-5-10(12)9(4)6-7-11(13)8(2)3;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;2,6-dimethylnonane-3,7-diol?
benzoic acid;2,6-dimethylnonane-3,7-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;2,6-dimethylnonane-3,7-diol is sourced from PubChem (CID 174428365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).