bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid

C16H12O5 — CID 174719896

IUPACbicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)O.O=C1c2cccc1c2
InChIInChI=1S/C9H8O4.C7H4O/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;8-7-5-2-1-3-6(7)4-5/h2-4H,1H3,(H,10,11)(H,12,13);1-4H
InChIKeyNEKBAHGFANJXJK-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.62
Rot. Bonds2

About bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid

bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174719896) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namebicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid
PubChem CID174719896
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Namebicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)O.O=C1c2cccc1c2
InChIInChI=1S/C9H8O4.C7H4O/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;8-7-5-2-1-3-6(7)4-5/h2-4H,1H3,(H,10,11)(H,12,13);1-4H
InChIKeyNEKBAHGFANJXJK-UHFFFAOYSA-N
XLogP2.62
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
4-methylbenzene-1,3-dicarboxylic acid;oxaldehyde
CID 174429054
4-methylbenzene-1,3-dicarboxylic acid;1-phenylethanone
CID 174537514
4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174709579
2-methyl-5-(3-methylphenyl)benzoic acid
CID 65309585
4-methylbenzene-1,3-dicarboxylic acid;1-phenylpentane-2,3-diol
CID 162245848
4-methylbenzene-1,3-dicarboxylic acid;naphthalene-1-carbaldehyde
CID 161450660
4-methylbenzene-1,3-dicarboxylic acid;methylsulfinylmethane;thiolane 1,1-dioxide
CID 174681004
4-methylbenzene-1,3-dicarboxylic acid;pent-1-ene
CID 158765893
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
4-methylbenzene-1,3-dicarboxylic acid;octanoic acid
CID 159472309

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid (CID 174719896) is bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid is Cc1ccc(C(=O)O)cc1C(=O)O.O=C1c2cccc1c2.
What is the InChIKey of bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is NEKBAHGFANJXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C7H4O/c1-5-2-3-6(8(10)11)4-7(5)9(12)13;8-7-5-2-1-3-6(7)4-5/h2-4H,1H3,(H,10,11)(H,12,13);1-4H.
What are the key properties of bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid?
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 284.27 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;4-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174719896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).