decanedioic acid;7-methylbicyclo[4.2.0]octa-1,3,5-triene-2,5-dicarboxylic acid

C21H28O8 — CID 67068858

IUPACdecanedioic acid;7-methylbicyclo[4.2.0]octa-1,3,5-triene-2,5-dicarboxylic acid
SMILESCC1Cc2c(C(=O)O)ccc(C(=O)O)c21.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C11H10O4.C10H18O4/c1-5-4-8-6(10(12)13)2-3-7(9(5)8)11(14)15;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h2-3,5H,4H2,1H3,(H,12,13)(H,14,15);1-8H2,(H,11,12)(H,13,14)
InChIKeyBQHRJBODRJMGBR-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.02
Rot. Bonds11

About decanedioic acid;7-methylbicyclo[4.2.0]octa-1,3,5-triene-2,5-dicarboxylic acid

decanedioic acid;7-methylbicyclo[4.2.0]octa-1,3,5-triene-2,5-dicarboxylic acid (PubChem CID 67068858) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is decanedioic acid;7-methylbicyclo[4.2.0]octa-1,3,5-triene-2,5-dicarboxylic acid.

Molecular Properties

Compound Namedecanedioic acid;7-methylbicyclo[4.2.0]octa-1,3,5-triene-2,5-dicarboxylic acid
PubChem CID67068858
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Namedecanedioic acid;7-methylbicyclo[4.2.0]octa-1,3,5-triene-2,5-dicarboxylic acid
SMILESCC1Cc2c(C(=O)O)ccc(C(=O)O)c21.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C11H10O4.C10H18O4/c1-5-4-8-6(10(12)13)2-3-7(9(5)8)11(14)15;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h2-3,5H,4H2,1H3,(H,12,13)(H,14,15);1-8H2,(H,11,12)(H,13,14)
InChIKeyBQHRJBODRJMGBR-UHFFFAOYSA-N
XLogP4.02
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 67564124
hexanedioic acid;phthalic acid;prop-1-ene
CID 70426340
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CID 70425971
dodecanedioic acid;1,4-xylene
CID 66586315
methanol;tridecanedioic acid
CID 175511493
benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid
CID 159017854
heptadecanedioic acid
CID 3083765
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715

Frequently Asked Questions

What is the IUPAC name of decanedioic acid;7-methylbicyclo[4.2.0]octa-1,3,5-triene-2,5-dicarboxylic acid?
The IUPAC name of decanedioic acid;7-methylbicyclo[4.2.0]octa-1,3,5-triene-2,5-dicarboxylic acid (CID 67068858) is decanedioic acid;7-methylbicyclo[4.2.0]octa-1,3,5-triene-2,5-dicarboxylic acid.
What is the SMILES notation for decanedioic acid;7-methylbicyclo[4.2.0]octa-1,3,5-triene-2,5-dicarboxylic acid?
The canonical SMILES for decanedioic acid;7-methylbicyclo[4.2.0]octa-1,3,5-triene-2,5-dicarboxylic acid is CC1Cc2c(C(=O)O)ccc(C(=O)O)c21.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of decanedioic acid;7-methylbicyclo[4.2.0]octa-1,3,5-triene-2,5-dicarboxylic acid?
The InChIKey is BQHRJBODRJMGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4.C10H18O4/c1-5-4-8-6(10(12)13)2-3-7(9(5)8)11(14)15;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h2-3,5H,4H2,1H3,(H,12,13)(H,14,15);1-8H2,(H,11,12)(H,13,14).
What are the key properties of decanedioic acid;7-methylbicyclo[4.2.0]octa-1,3,5-triene-2,5-dicarboxylic acid?
decanedioic acid;7-methylbicyclo[4.2.0]octa-1,3,5-triene-2,5-dicarboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 4.02, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decanedioic acid;7-methylbicyclo[4.2.0]octa-1,3,5-triene-2,5-dicarboxylic acid is sourced from PubChem (CID 67068858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).