2-(cyclohexa-1,5-diene-1-carbonylamino)-2-methylbutanoic acid

C12H17NO3 — CID 90320449

IUPAC2-(cyclohexa-1,5-diene-1-carbonylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C1=CCCC=C1)C(=O)O
InChIInChI=1S/C12H17NO3/c1-3-12(2,11(15)16)13-10(14)9-7-5-4-6-8-9/h5,7-8H,3-4,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJTVBKZVSDHITAY-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.63
Rot. Bonds4

About 2-(cyclohexa-1,5-diene-1-carbonylamino)-2-methylbutanoic acid

2-(cyclohexa-1,5-diene-1-carbonylamino)-2-methylbutanoic acid (PubChem CID 90320449) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-diene-1-carbonylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(cyclohexa-1,5-diene-1-carbonylamino)-2-methylbutanoic acid
PubChem CID90320449
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-(cyclohexa-1,5-diene-1-carbonylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)C1=CCCC=C1)C(=O)O
InChIInChI=1S/C12H17NO3/c1-3-12(2,11(15)16)13-10(14)9-7-5-4-6-8-9/h5,7-8H,3-4,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyJTVBKZVSDHITAY-UHFFFAOYSA-N
XLogP1.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-diene-1-carbonylamino)-2-methylbutanoic acid?
The IUPAC name of 2-(cyclohexa-1,5-diene-1-carbonylamino)-2-methylbutanoic acid (CID 90320449) is 2-(cyclohexa-1,5-diene-1-carbonylamino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(cyclohexa-1,5-diene-1-carbonylamino)-2-methylbutanoic acid?
The canonical SMILES for 2-(cyclohexa-1,5-diene-1-carbonylamino)-2-methylbutanoic acid is CCC(C)(NC(=O)C1=CCCC=C1)C(=O)O.
What is the InChIKey of 2-(cyclohexa-1,5-diene-1-carbonylamino)-2-methylbutanoic acid?
The InChIKey is JTVBKZVSDHITAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-12(2,11(15)16)13-10(14)9-7-5-4-6-8-9/h5,7-8H,3-4,6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(cyclohexa-1,5-diene-1-carbonylamino)-2-methylbutanoic acid?
2-(cyclohexa-1,5-diene-1-carbonylamino)-2-methylbutanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-diene-1-carbonylamino)-2-methylbutanoic acid is sourced from PubChem (CID 90320449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).