1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C16H14O6 — CID 160734961

IUPAC1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)=CC=CC1(OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H14O6/c1-10-12(13(17)18)8-5-9-16(10,15(20)21)22-14(19)11-6-3-2-4-7-11/h2-10H,1H3,(H,17,18)(H,20,21)
InChIKeyXLRGNOIVGVLOBR-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.88
Rot. Bonds4

About 1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 160734961) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID160734961
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)=CC=CC1(OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C16H14O6/c1-10-12(13(17)18)8-5-9-16(10,15(20)21)22-14(19)11-6-3-2-4-7-11/h2-10H,1H3,(H,17,18)(H,20,21)
InChIKeyXLRGNOIVGVLOBR-UHFFFAOYSA-N
XLogP1.88
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161217397
2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid
CID 151386105
1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene
CID 174847198
6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 159234773
(1,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl) hydrogen carbonate
CID 140998474
1-benzoyloxycyclopropane-1-carboxylic acid
CID 170565634
(1-methylcyclopropyl) benzoate
CID 14416714
1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 172682763
(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 150290031
ethane;methoxymethane;methyl benzoate
CID 90999424
(2-methyl-1-phenylcyclobutyl) benzoate
CID 57296364
2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 158246523

Frequently Asked Questions

What is the IUPAC name of 1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 160734961) is 1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1C(C(=O)O)=CC=CC1(OC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is XLRGNOIVGVLOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-10-12(13(17)18)8-5-9-16(10,15(20)21)22-14(19)11-6-3-2-4-7-11/h2-10H,1H3,(H,17,18)(H,20,21).
What are the key properties of 1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 302.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 160734961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).