1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine

C17H28N2O4 — CID 174601188

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCNCC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H10O4.C8H18N2/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-8(2)7-10-5-3-9-4-6-10/h2-4H,5H2,1H3,(H,10,11)(H,12,13);8-9H,3-7H2,1-2H3
InChIKeyWYULDWSIDSUYPM-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.60
Rot. Bonds4

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine (PubChem CID 174601188) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine
PubChem CID174601188
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCNCC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H10O4.C8H18N2/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-8(2)7-10-5-3-9-4-6-10/h2-4H,5H2,1H3,(H,10,11)(H,12,13);8-9H,3-7H2,1-2H3
InChIKeyWYULDWSIDSUYPM-UHFFFAOYSA-N
XLogP1.60
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-fluorobutan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174769809
heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157389006
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethoxy)phenyl]piperazine
CID 159535401
2-[ethyl(sulfanyl)amino]acetic acid;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174533441
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol
CID 161038565
(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 174523583
(1R)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 161121237
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine
CID 174440075
1-(2-methylpropyl)piperazine;2,2,2-trifluoroacetic acid
CID 118367131
methane;1-(2-methylpropyl)piperazine
CID 167537973

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine (CID 174601188) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine is CC(C)CN1CCNCC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine?
The InChIKey is WYULDWSIDSUYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C8H18N2/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-8(2)7-10-5-3-9-4-6-10/h2-4H,5H2,1H3,(H,10,11)(H,12,13);8-9H,3-7H2,1-2H3.
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine has a molecular weight of 324.42 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(2-methylpropyl)piperazine is sourced from PubChem (CID 174601188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).