(Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid

C18H20O12 — CID 174787525

IUPAC(Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid
SMILESO=C(O)/C=C\C(=O)O.O=C(O)CCCCC(=O)O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C6H10O4.C4H4O4/c9-7(10)5-1-2-6(4-3-5)8(11)12;7-5(8)3-1-2-4-6(9)10;5-3(6)1-2-4(7)8/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyXSDQBEZUUKEKMU-KSBRXOFISA-N
MW428.35 g/mol
LogP1.51
Rot. Bonds9

About (Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid

(Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid (PubChem CID 174787525) has the molecular formula C18H20O12 and a molecular weight of 428.35 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid
PubChem CID174787525
Molecular FormulaC18H20O12
Molecular Weight428.35 g/mol
Exact Mass428.10
IUPAC Name(Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid
SMILESO=C(O)/C=C\C(=O)O.O=C(O)CCCCC(=O)O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C6H10O4.C4H4O4/c9-7(10)5-1-2-6(4-3-5)8(11)12;7-5(8)3-1-2-4-6(9)10;5-3(6)1-2-4(7)8/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyXSDQBEZUUKEKMU-KSBRXOFISA-N
XLogP1.51
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.35
LogP ≤ 51.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;hexanedioic acid
CID 87949231
butanedioic acid;bis(but-2-enedioic acid);hexanedioic acid
CID 172744714
butanedioic acid;propane-1,3-diol;terephthalic acid
CID 163992644
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid
CID 159017854
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
terephthalic acid
CID 160582437
benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid
CID 70425971
19,28-diaminooctacosanoic acid;terephthalic acid
CID 90300456
(Z)-but-2-enedioic acid;hexadecanoic acid
CID 160962830
(Z)-but-2-enedioic acid;decanoic acid
CID 172806359
(Z)-but-2-enedioic acid;docosanoic acid
CID 175696241

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid?
The IUPAC name of (Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid (CID 174787525) is (Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid.
What is the SMILES notation for (Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid?
The canonical SMILES for (Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid is O=C(O)/C=C\C(=O)O.O=C(O)CCCCC(=O)O.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of (Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid?
The InChIKey is XSDQBEZUUKEKMU-KSBRXOFISA-N. The full InChI is InChI=1S/C8H6O4.C6H10O4.C4H4O4/c9-7(10)5-1-2-6(4-3-5)8(11)12;7-5(8)3-1-2-4-6(9)10;5-3(6)1-2-4(7)8/h1-4H,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8)/b;;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid?
(Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid has a molecular weight of 428.35 g/mol, XLogP of 1.51, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid is sourced from PubChem (CID 174787525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).