benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid;4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione

C30H32O18 — CID 70426447

IUPACbenzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid;4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione
SMILESCC1COC(=O)c2ccccc2C(=O)O1.O=C(O)CCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C11H10O4.C9H6O6.C6H10O4.C4H6O4/c1-7-6-14-10(12)8-4-2-3-5-9(8)11(13)15-7;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;7-5(8)3-1-2-4-6(9)10;5-3(6)1-2-4(7)8/h2-5,7H,6H2,1H3;1-3H,(H,10,11)(H,12,13)(H,14,15);1-4H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8)
InChIKeyMWYSEWOBCWNPDV-UHFFFAOYSA-N
MW680.57 g/mol
LogP2.84
Rot. Bonds11

About benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid;4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione

benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid;4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione (PubChem CID 70426447) has the molecular formula C30H32O18 and a molecular weight of 680.57 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid;4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione.

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid;4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione
PubChem CID70426447
Molecular FormulaC30H32O18
Molecular Weight680.57 g/mol
Exact Mass680.16
IUPAC Namebenzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid;4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione
SMILESCC1COC(=O)c2ccccc2C(=O)O1.O=C(O)CCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C11H10O4.C9H6O6.C6H10O4.C4H6O4/c1-7-6-14-10(12)8-4-2-3-5-9(8)11(13)15-7;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;7-5(8)3-1-2-4-6(9)10;5-3(6)1-2-4(7)8/h2-5,7H,6H2,1H3;1-3H,(H,10,11)(H,12,13)(H,14,15);1-4H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8)
InChIKeyMWYSEWOBCWNPDV-UHFFFAOYSA-N
XLogP2.84
TPSA313.70 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.57
LogP ≤ 52.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid;4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione?
The IUPAC name of benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid;4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione (CID 70426447) is benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid;4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione.
What is the SMILES notation for benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid;4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione?
The canonical SMILES for benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid;4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione is CC1COC(=O)c2ccccc2C(=O)O1.O=C(O)CCC(=O)O.O=C(O)CCCCC(=O)O.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid;4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione?
The InChIKey is MWYSEWOBCWNPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4.C9H6O6.C6H10O4.C4H6O4/c1-7-6-14-10(12)8-4-2-3-5-9(8)11(13)15-7;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;7-5(8)3-1-2-4-6(9)10;5-3(6)1-2-4(7)8/h2-5,7H,6H2,1H3;1-3H,(H,10,11)(H,12,13)(H,14,15);1-4H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8).
What are the key properties of benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid;4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione?
benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid;4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione has a molecular weight of 680.57 g/mol, XLogP of 2.84, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid;4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione is sourced from PubChem (CID 70426447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).