dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid

C28H26O12 — CID 67578503

IUPACdimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid
SMILESCOC(=O)c1cccc(C(=O)OC)c1.COC(=O)c1ccccc1C(=O)OC.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/2C10H10O4.C8H6O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*3-6H,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyCRVCZRQNQPGGQP-UHFFFAOYSA-N
MW554.50 g/mol
LogP3.60
Rot. Bonds6

About dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid

dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid (PubChem CID 67578503) has the molecular formula C28H26O12 and a molecular weight of 554.50 g/mol. Its IUPAC name is dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid.

Molecular Properties

Compound Namedimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid
PubChem CID67578503
Molecular FormulaC28H26O12
Molecular Weight554.50 g/mol
Exact Mass554.14
IUPAC Namedimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid
SMILESCOC(=O)c1cccc(C(=O)OC)c1.COC(=O)c1ccccc1C(=O)OC.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/2C10H10O4.C8H6O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*3-6H,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyCRVCZRQNQPGGQP-UHFFFAOYSA-N
XLogP3.60
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
CID 70265363
CID 70265363
CID 159558349
CID 159558349
ethane;3-methoxycarbonylbenzoic acid;7-methoxycarbonylnaphthalene-2-carboxylic acid
CID 144908401
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-(benzamidocarbamoyl)benzoate
CID 17175438
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 3-acetylbenzoate
CID 15094405
methyl 3-(2-methyl-2-phenylpropanoyl)benzoate
CID 101188691

Frequently Asked Questions

What is the IUPAC name of dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid?
The IUPAC name of dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid (CID 67578503) is dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid.
What is the SMILES notation for dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid?
The canonical SMILES for dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid is COC(=O)c1cccc(C(=O)OC)c1.COC(=O)c1ccccc1C(=O)OC.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid?
The InChIKey is CRVCZRQNQPGGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10O4.C8H6O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*3-6H,1-2H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid?
dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid has a molecular weight of 554.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid is sourced from PubChem (CID 67578503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).