dimethyl 2-(1,4-dihydroxybutyl)butanedioate;terephthalic acid

C18H24O10 — CID 174878571

IUPACdimethyl 2-(1,4-dihydroxybutyl)butanedioate;terephthalic acid
SMILESCOC(=O)CC(C(=O)OC)C(O)CCCO.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H18O6.C8H6O4/c1-15-9(13)6-7(10(14)16-2)8(12)4-3-5-11;9-7(10)5-1-2-6(4-3-5)8(11)12/h7-8,11-12H,3-6H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeySUVARJNHUANDES-UHFFFAOYSA-N
MW400.38 g/mol
LogP0.56
Rot. Bonds9

About dimethyl 2-(1,4-dihydroxybutyl)butanedioate;terephthalic acid

dimethyl 2-(1,4-dihydroxybutyl)butanedioate;terephthalic acid (PubChem CID 174878571) has the molecular formula C18H24O10 and a molecular weight of 400.38 g/mol. Its IUPAC name is dimethyl 2-(1,4-dihydroxybutyl)butanedioate;terephthalic acid.

Molecular Properties

Compound Namedimethyl 2-(1,4-dihydroxybutyl)butanedioate;terephthalic acid
PubChem CID174878571
Molecular FormulaC18H24O10
Molecular Weight400.38 g/mol
Exact Mass400.14
IUPAC Namedimethyl 2-(1,4-dihydroxybutyl)butanedioate;terephthalic acid
SMILESCOC(=O)CC(C(=O)OC)C(O)CCCO.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H18O6.C8H6O4/c1-15-9(13)6-7(10(14)16-2)8(12)4-3-5-11;9-7(10)5-1-2-6(4-3-5)8(11)12/h7-8,11-12H,3-6H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeySUVARJNHUANDES-UHFFFAOYSA-N
XLogP0.56
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid
CID 56977908
4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
CID 114283698
trimethyl 1-hydroxypropane-1,2,3-tricarboxylate
CID 523522
dimethyl 2-(1-phenylethyl)butanedioate
CID 53348868
2-methylpentane-1,5-diol;terephthalic acid
CID 174949812
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069
methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride
CID 171212703
methyl 2-tert-butyl-3,3-dimethylbutanoate;terephthalic acid
CID 174607770
3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid
CID 171895855
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
CID 171895857
methyl 2,3,18-trihydroxyoctadecanoate
CID 174616896
dimethyl 2-hexan-2-ylbutanedioate
CID 6430902

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1,4-dihydroxybutyl)butanedioate;terephthalic acid?
The IUPAC name of dimethyl 2-(1,4-dihydroxybutyl)butanedioate;terephthalic acid (CID 174878571) is dimethyl 2-(1,4-dihydroxybutyl)butanedioate;terephthalic acid.
What is the SMILES notation for dimethyl 2-(1,4-dihydroxybutyl)butanedioate;terephthalic acid?
The canonical SMILES for dimethyl 2-(1,4-dihydroxybutyl)butanedioate;terephthalic acid is COC(=O)CC(C(=O)OC)C(O)CCCO.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of dimethyl 2-(1,4-dihydroxybutyl)butanedioate;terephthalic acid?
The InChIKey is SUVARJNHUANDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6.C8H6O4/c1-15-9(13)6-7(10(14)16-2)8(12)4-3-5-11;9-7(10)5-1-2-6(4-3-5)8(11)12/h7-8,11-12H,3-6H2,1-2H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of dimethyl 2-(1,4-dihydroxybutyl)butanedioate;terephthalic acid?
dimethyl 2-(1,4-dihydroxybutyl)butanedioate;terephthalic acid has a molecular weight of 400.38 g/mol, XLogP of 0.56, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,4-dihydroxybutyl)butanedioate;terephthalic acid is sourced from PubChem (CID 174878571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).