benzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol

C26H38O6 — CID 175248134

IUPACbenzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol
SMILESCC(C)CCC(CO)(C(C)C)C(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C12H26O2.2C7H6O2/c1-9(2)6-7-12(8-13,10(3)4)11(5)14;2*8-7(9)6-4-2-1-3-5-6/h9-11,13-14H,6-8H2,1-5H3;2*1-5H,(H,8,9)
InChIKeyKONNYCSVJRQSTI-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.21
Rot. Bonds8

About benzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol

benzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol (PubChem CID 175248134) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is benzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol.

Molecular Properties

Compound Namebenzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol
PubChem CID175248134
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Namebenzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol
SMILESCC(C)CCC(CO)(C(C)C)C(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C12H26O2.2C7H6O2/c1-9(2)6-7-12(8-13,10(3)4)11(5)14;2*8-7(9)6-4-2-1-3-5-6/h9-11,13-14H,6-8H2,1-5H3;2*1-5H,(H,8,9)
InChIKeyKONNYCSVJRQSTI-UHFFFAOYSA-N
XLogP5.21
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 ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze benzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol with MolForge

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Related Compounds

benzoic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;2-oxo-2-phenylacetic acid
CID 90415737
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
benzoic acid;2,3,4,5-tetramethylhexane-1,6-diol
CID 174429381
benzoic acid;butane-1,3-diol
CID 66626965
2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol;phthalic acid
CID 69304436
benzoic acid;2,3-dimethylbutane-1,2-diol
CID 69304808
benzoic acid;bis(5-methylhexanoic acid)
CID 68983380
tris(propane-1,2-diol);terephthalic acid
CID 70477156
benzoic acid;16-methylheptadecanoic acid
CID 70376477
benzoic acid;5,5-dipropylnonane-4,6-diol
CID 67159860
benzoic acid;3,4-bis(3-methylbutyl)heptane-2,5-diol
CID 86084413
benzenesulfonic acid;2-(3-methylbutyl)-2-propan-2-ylpropane-1,3-diol
CID 90416934

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol?
The IUPAC name of benzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol (CID 175248134) is benzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol.
What is the SMILES notation for benzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol?
The canonical SMILES for benzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol is CC(C)CCC(CO)(C(C)C)C(C)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol?
The InChIKey is KONNYCSVJRQSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2.2C7H6O2/c1-9(2)6-7-12(8-13,10(3)4)11(5)14;2*8-7(9)6-4-2-1-3-5-6/h9-11,13-14H,6-8H2,1-5H3;2*1-5H,(H,8,9).
What are the key properties of benzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol?
benzoic acid;2-(3-methylbutyl)-2-propan-2-ylbutane-1,3-diol has a molecular weight of 446.58 g/mol, XLogP of 5.21, 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-methylbutyl)-2-propan-2-ylbutane-1,3-diol is sourced from PubChem (CID 175248134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).