benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one

C17H20O5 — CID 158284461

IUPACbenzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C9H14O.C8H6O4/c1-7-4-8(10)6-9(2,3)5-7;9-7(10)5-2-1-3-6(4-5)8(11)12/h4H,5-6H2,1-3H3;1-4H,(H,9,10)(H,11,12)
InChIKeyGKPLAHUNKOVXJF-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.40
Rot. Bonds2

About benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one

benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 158284461) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID158284461
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namebenzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C9H14O.C8H6O4/c1-7-4-8(10)6-9(2,3)5-7;9-7(10)5-2-1-3-6(4-5)8(11)12/h4H,5-6H2,1-3H3;1-4H,(H,9,10)(H,11,12)
InChIKeyGKPLAHUNKOVXJF-UHFFFAOYSA-N
XLogP3.40
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one (CID 158284461) is benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is GKPLAHUNKOVXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.C8H6O4/c1-7-4-8(10)6-9(2,3)5-7;9-7(10)5-2-1-3-6(4-5)8(11)12/h4H,5-6H2,1-3H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one?
benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 304.34 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 158284461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).