benzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol

C26H38O6 — CID 86084308

IUPACbenzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol
SMILESCCC(O)C(C(C)C)C(CO)C(C)C.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C12H26O2.2C7H6O2/c1-6-11(14)12(9(4)5)10(7-13)8(2)3;2*8-7(9)6-4-2-1-3-5-6/h8-14H,6-7H2,1-5H3;2*1-5H,(H,8,9)
InChIKeyQZWQDBRJAPXRJT-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.06
Rot. Bonds8

About benzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol

benzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol (PubChem CID 86084308) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is benzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol.

Molecular Properties

Compound Namebenzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol
PubChem CID86084308
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Namebenzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol
SMILESCCC(O)C(C(C)C)C(CO)C(C)C.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C12H26O2.2C7H6O2/c1-6-11(14)12(9(4)5)10(7-13)8(2)3;2*8-7(9)6-4-2-1-3-5-6/h8-14H,6-7H2,1-5H3;2*1-5H,(H,8,9)
InChIKeyQZWQDBRJAPXRJT-UHFFFAOYSA-N
XLogP5.06
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 86084413
benzoic acid;2-ethylhexane-1,3-diol
CID 66899565
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
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benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol
CID 174429381
benzoic acid;3,5-diethylheptane-2,4-diol
CID 174776742
benzoic acid;2-butylpentane-1,3-diol;pentane-1,1-diol
CID 174461451
tris(propane-1,2-diol);terephthalic acid
CID 70477156
benzoic acid;bis(propan-1-ol)
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CID 66626965

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol?
The IUPAC name of benzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol (CID 86084308) is benzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol.
What is the SMILES notation for benzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol?
The canonical SMILES for benzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol is CCC(O)C(C(C)C)C(CO)C(C)C.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol?
The InChIKey is QZWQDBRJAPXRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2.2C7H6O2/c1-6-11(14)12(9(4)5)10(7-13)8(2)3;2*8-7(9)6-4-2-1-3-5-6/h8-14H,6-7H2,1-5H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol?
benzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol has a molecular weight of 446.58 g/mol, XLogP of 5.06, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2,3-di(propan-2-yl)hexane-1,4-diol is sourced from PubChem (CID 86084308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).