1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-propyl-1H-imidazole;hydrate

C15H22N2O5 — CID 174790194

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-propyl-1H-imidazole;hydrate
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCc1ncc[nH]1.O
InChIInChI=1S/C9H10O4.C6H10N2.H2O/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-6-7-4-5-8-6;/h2-4H,5H2,1H3,(H,10,11)(H,12,13);4-5H,2-3H2,1H3,(H,7,8);1H2
InChIKeyPKMIHLATKIFKEY-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.59
Rot. Bonds4

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-propyl-1H-imidazole;hydrate

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-propyl-1H-imidazole;hydrate (PubChem CID 174790194) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-propyl-1H-imidazole;hydrate.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-propyl-1H-imidazole;hydrate
PubChem CID174790194
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-propyl-1H-imidazole;hydrate
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCc1ncc[nH]1.O
InChIInChI=1S/C9H10O4.C6H10N2.H2O/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-6-7-4-5-8-6;/h2-4H,5H2,1H3,(H,10,11)(H,12,13);4-5H,2-3H2,1H3,(H,7,8);1H2
InChIKeyPKMIHLATKIFKEY-UHFFFAOYSA-N
XLogP1.59
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-propyl-1H-imidazole;hydrate?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-propyl-1H-imidazole;hydrate (CID 174790194) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-propyl-1H-imidazole;hydrate.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-propyl-1H-imidazole;hydrate?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-propyl-1H-imidazole;hydrate is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCc1ncc[nH]1.O.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-propyl-1H-imidazole;hydrate?
The InChIKey is PKMIHLATKIFKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C6H10N2.H2O/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-3-6-7-4-5-8-6;/h2-4H,5H2,1H3,(H,10,11)(H,12,13);4-5H,2-3H2,1H3,(H,7,8);1H2.
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-propyl-1H-imidazole;hydrate?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-propyl-1H-imidazole;hydrate has a molecular weight of 310.35 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-propyl-1H-imidazole;hydrate is sourced from PubChem (CID 174790194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).