1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;N-propan-2-ylbutan-1-amine;hydrochloride

C16H28ClNO4 — CID 174548384

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;N-propan-2-ylbutan-1-amine;hydrochloride
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCNC(C)C.Cl
InChIInChI=1S/C9H10O4.C7H17N.ClH/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-4-5-6-8-7(2)3;/h2-4H,5H2,1H3,(H,10,11)(H,12,13);7-8H,4-6H2,1-3H3;1H
InChIKeyKUSCGNXFCSQGRJ-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.25
Rot. Bonds6

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;N-propan-2-ylbutan-1-amine;hydrochloride

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;N-propan-2-ylbutan-1-amine;hydrochloride (PubChem CID 174548384) has the molecular formula C16H28ClNO4 and a molecular weight of 333.86 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;N-propan-2-ylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;N-propan-2-ylbutan-1-amine;hydrochloride
PubChem CID174548384
Molecular FormulaC16H28ClNO4
Molecular Weight333.86 g/mol
Exact Mass333.17
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;N-propan-2-ylbutan-1-amine;hydrochloride
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCNC(C)C.Cl
InChIInChI=1S/C9H10O4.C7H17N.ClH/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-4-5-6-8-7(2)3;/h2-4H,5H2,1H3,(H,10,11)(H,12,13);7-8H,4-6H2,1-3H3;1H
InChIKeyKUSCGNXFCSQGRJ-UHFFFAOYSA-N
XLogP3.25
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(Cyclohexylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150055331
2-(Tert-butylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150065158
4-(Cyclopentylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150149964
2-(Diethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150348848
1-Methyl-2-(methylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150559185
5-[2-(Ethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150559813
5-[2-(Dimethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 152538114
N-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157116438
1-Ethoxy-1-(propylamino)butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157721343
1-Methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine
CID 158317161
1-Methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperazine
CID 159382495
1-Butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159874375

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;N-propan-2-ylbutan-1-amine;hydrochloride?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;N-propan-2-ylbutan-1-amine;hydrochloride (CID 174548384) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;N-propan-2-ylbutan-1-amine;hydrochloride.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;N-propan-2-ylbutan-1-amine;hydrochloride?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;N-propan-2-ylbutan-1-amine;hydrochloride is CC1(C(=O)O)C=CC=C(C(=O)O)C1.CCCCNC(C)C.Cl.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;N-propan-2-ylbutan-1-amine;hydrochloride?
The InChIKey is KUSCGNXFCSQGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C7H17N.ClH/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-4-5-6-8-7(2)3;/h2-4H,5H2,1H3,(H,10,11)(H,12,13);7-8H,4-6H2,1-3H3;1H.
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;N-propan-2-ylbutan-1-amine;hydrochloride?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;N-propan-2-ylbutan-1-amine;hydrochloride has a molecular weight of 333.86 g/mol, XLogP of 3.25, 6 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;N-propan-2-ylbutan-1-amine;hydrochloride is sourced from PubChem (CID 174548384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).