1-methyl-2-(2-methylbenzoyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propyl hydrogen carbonate

C21H24O8 — CID 174453413

IUPAC1-methyl-2-(2-methylbenzoyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propyl hydrogen carbonate
SMILESCCCOC(=O)O.Cc1ccccc1C(=O)C1C(C(=O)O)=CC=CC1(C)C(=O)O
InChIInChI=1S/C17H16O5.C4H8O3/c1-10-6-3-4-7-11(10)14(18)13-12(15(19)20)8-5-9-17(13,2)16(21)22;1-2-3-7-4(5)6/h3-9,13H,1-2H3,(H,19,20)(H,21,22);2-3H2,1H3,(H,5,6)
InChIKeyOCSQCTKOPHXANV-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.56
Rot. Bonds6

About 1-methyl-2-(2-methylbenzoyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propyl hydrogen carbonate

1-methyl-2-(2-methylbenzoyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propyl hydrogen carbonate (PubChem CID 174453413) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is 1-methyl-2-(2-methylbenzoyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propyl hydrogen carbonate.

Molecular Properties

Compound Name1-methyl-2-(2-methylbenzoyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propyl hydrogen carbonate
PubChem CID174453413
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name1-methyl-2-(2-methylbenzoyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propyl hydrogen carbonate
SMILESCCCOC(=O)O.Cc1ccccc1C(=O)C1C(C(=O)O)=CC=CC1(C)C(=O)O
InChIInChI=1S/C17H16O5.C4H8O3/c1-10-6-3-4-7-11(10)14(18)13-12(15(19)20)8-5-9-17(13,2)16(21)22;1-2-3-7-4(5)6/h3-9,13H,1-2H3,(H,19,20)(H,21,22);2-3H2,1H3,(H,5,6)
InChIKeyOCSQCTKOPHXANV-UHFFFAOYSA-N
XLogP3.56
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 2-methylbenzoate
CID 23432654
2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 158246523
2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161217397
2-[1-(2-chlorophenyl)-1-hydroxypentyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 152637050
carbonic acid;propyl 2-propoxybenzoate
CID 69345278
tridecyl 2-methylbenzoate
CID 530568
2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159389661
2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150331612
2-ethylbenzoic acid;ethyl 2-methylbenzoate
CID 175978347
2-pentoxybenzoic acid;hydrochloride
CID 70416265
dodecyl 2-methylbenzenecarboperoxoate
CID 174623271
iron;2-methylbenzoic acid
CID 174483135

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylbenzoyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propyl hydrogen carbonate?
The IUPAC name of 1-methyl-2-(2-methylbenzoyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propyl hydrogen carbonate (CID 174453413) is 1-methyl-2-(2-methylbenzoyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propyl hydrogen carbonate.
What is the SMILES notation for 1-methyl-2-(2-methylbenzoyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propyl hydrogen carbonate?
The canonical SMILES for 1-methyl-2-(2-methylbenzoyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propyl hydrogen carbonate is CCCOC(=O)O.Cc1ccccc1C(=O)C1C(C(=O)O)=CC=CC1(C)C(=O)O.
What is the InChIKey of 1-methyl-2-(2-methylbenzoyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propyl hydrogen carbonate?
The InChIKey is OCSQCTKOPHXANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5.C4H8O3/c1-10-6-3-4-7-11(10)14(18)13-12(15(19)20)8-5-9-17(13,2)16(21)22;1-2-3-7-4(5)6/h3-9,13H,1-2H3,(H,19,20)(H,21,22);2-3H2,1H3,(H,5,6).
What are the key properties of 1-methyl-2-(2-methylbenzoyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propyl hydrogen carbonate?
1-methyl-2-(2-methylbenzoyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propyl hydrogen carbonate has a molecular weight of 404.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylbenzoyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propyl hydrogen carbonate is sourced from PubChem (CID 174453413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).