4-amino-1-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C13H19NO4 — CID 151867888

IUPAC4-amino-1-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCC1(C(=O)O)CC(C(=O)O)=C(N)C=C1C
InChIInChI=1S/C13H19NO4/c1-3-4-5-13(12(17)18)7-9(11(15)16)10(14)6-8(13)2/h6H,3-5,7,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySMBHAAMWRYCLGU-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.89
Rot. Bonds5

About 4-amino-1-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

4-amino-1-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 151867888) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-amino-1-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-amino-1-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID151867888
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-amino-1-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCC1(C(=O)O)CC(C(=O)O)=C(N)C=C1C
InChIInChI=1S/C13H19NO4/c1-3-4-5-13(12(17)18)7-9(11(15)16)10(14)6-8(13)2/h6H,3-5,7,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySMBHAAMWRYCLGU-UHFFFAOYSA-N
XLogP1.89
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 4-amino-1-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 151867888) is 4-amino-1-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-amino-1-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 4-amino-1-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CCCCC1(C(=O)O)CC(C(=O)O)=C(N)C=C1C.
What is the InChIKey of 4-amino-1-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is SMBHAAMWRYCLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-4-5-13(12(17)18)7-9(11(15)16)10(14)6-8(13)2/h6H,3-5,7,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-amino-1-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
4-amino-1-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 151867888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).