bis(2,3-dihydroxypentan-3-yl) benzene-1,3-dicarboxylate

C18H26O8 — CID 68510024

IUPACbis(2,3-dihydroxypentan-3-yl) benzene-1,3-dicarboxylate
SMILESCCC(O)(OC(=O)c1cccc(C(=O)OC(O)(CC)C(C)O)c1)C(C)O
InChIInChI=1S/C18H26O8/c1-5-17(23,11(3)19)25-15(21)13-8-7-9-14(10-13)16(22)26-18(24,6-2)12(4)20/h7-12,19-20,23-24H,5-6H2,1-4H3
InChIKeyYEUFYRZPWXDABW-UHFFFAOYSA-N
MW370.40 g/mol
LogP0.96
Rot. Bonds8

About bis(2,3-dihydroxypentan-3-yl) benzene-1,3-dicarboxylate

bis(2,3-dihydroxypentan-3-yl) benzene-1,3-dicarboxylate (PubChem CID 68510024) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is bis(2,3-dihydroxypentan-3-yl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2,3-dihydroxypentan-3-yl) benzene-1,3-dicarboxylate
PubChem CID68510024
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Namebis(2,3-dihydroxypentan-3-yl) benzene-1,3-dicarboxylate
SMILESCCC(O)(OC(=O)c1cccc(C(=O)OC(O)(CC)C(C)O)c1)C(C)O
InChIInChI=1S/C18H26O8/c1-5-17(23,11(3)19)25-15(21)13-8-7-9-14(10-13)16(22)26-18(24,6-2)12(4)20/h7-12,19-20,23-24H,5-6H2,1-4H3
InChIKeyYEUFYRZPWXDABW-UHFFFAOYSA-N
XLogP0.96
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(2,3-dihydroxypentan-3-yl) benzene-1,4-dicarboxylate
CID 68508851
3-(1,1-dihydroxyethoxycarbonyl)benzoic acid
CID 54244117
tert-butyl 3-(3,3-dimethylpentan-2-yl)benzoate
CID 123261488
3-(2-hydroxybutanoyloxycarbonyl)benzoic acid
CID 174611805
bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate
CID 134246919
diethyl benzene-1,3-dicarboxylate
CID 12491
CID 174604343
CID 174604343
3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid
CID 174519149
tert-butyl 3-tert-butylbenzoate;carbon dioxide
CID 162221664
(3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate
CID 174411625
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
bis(2-methylpropanoyl) benzene-1,3-dicarboxylate
CID 57078360

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihydroxypentan-3-yl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(2,3-dihydroxypentan-3-yl) benzene-1,3-dicarboxylate (CID 68510024) is bis(2,3-dihydroxypentan-3-yl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(2,3-dihydroxypentan-3-yl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(2,3-dihydroxypentan-3-yl) benzene-1,3-dicarboxylate is CCC(O)(OC(=O)c1cccc(C(=O)OC(O)(CC)C(C)O)c1)C(C)O.
What is the InChIKey of bis(2,3-dihydroxypentan-3-yl) benzene-1,3-dicarboxylate?
The InChIKey is YEUFYRZPWXDABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O8/c1-5-17(23,11(3)19)25-15(21)13-8-7-9-14(10-13)16(22)26-18(24,6-2)12(4)20/h7-12,19-20,23-24H,5-6H2,1-4H3.
What are the key properties of bis(2,3-dihydroxypentan-3-yl) benzene-1,3-dicarboxylate?
bis(2,3-dihydroxypentan-3-yl) benzene-1,3-dicarboxylate has a molecular weight of 370.40 g/mol, XLogP of 0.96, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dihydroxypentan-3-yl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 68510024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).