1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate

C12H14O7 — CID 174844226

IUPAC1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)OC(O)(O)O
InChIInChI=1S/C12H14O7/c1-2-7-18-10(13)8-5-3-4-6-9(8)11(14)19-12(15,16)17/h3-6,15-17H,2,7H2,1H3
InChIKeyNCFRJOBVJPAMIC-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.00
Rot. Bonds5

About 1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate

1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate (PubChem CID 174844226) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is 1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate
PubChem CID174844226
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)OC(O)(O)O
InChIInChI=1S/C12H14O7/c1-2-7-18-10(13)8-5-3-4-6-9(8)11(14)19-12(15,16)17/h3-6,15-17H,2,7H2,1H3
InChIKeyNCFRJOBVJPAMIC-UHFFFAOYSA-N
XLogP-0.00
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-methylperoxycarbonylbenzoate
CID 151434775
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
propyl 2-methylbenzoate
CID 23432654
dibutyl benzene-1,2-dicarboxylate
CID 69108201
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
ethane;propyl 2-bromobenzoate
CID 90697369
2-O-(2-methylprop-1-enyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 150056408
2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
CID 160618888
2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6423572
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of 1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate (CID 174844226) is 1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate is CCCOC(=O)c1ccccc1C(=O)OC(O)(O)O.
What is the InChIKey of 1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate?
The InChIKey is NCFRJOBVJPAMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c1-2-7-18-10(13)8-5-3-4-6-9(8)11(14)19-12(15,16)17/h3-6,15-17H,2,7H2,1H3.
What are the key properties of 1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate?
1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate has a molecular weight of 270.24 g/mol, XLogP of -0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 174844226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).