2-(cyclohexa-1,5-dien-1-ylamino)-4-methylpentanoic acid

C12H19NO2 — CID 142463417

IUPAC2-(cyclohexa-1,5-dien-1-ylamino)-4-methylpentanoic acid
SMILESCC(C)CC(NC1=CCCC=C1)C(=O)O
InChIInChI=1S/C12H19NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h4,6-7,9,11,13H,3,5,8H2,1-2H3,(H,14,15)
InChIKeyFAOXGERBIPCJMD-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.31
Rot. Bonds5

About 2-(cyclohexa-1,5-dien-1-ylamino)-4-methylpentanoic acid

2-(cyclohexa-1,5-dien-1-ylamino)-4-methylpentanoic acid (PubChem CID 142463417) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylamino)-4-methylpentanoic acid
PubChem CID142463417
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-(cyclohexa-1,5-dien-1-ylamino)-4-methylpentanoic acid
SMILESCC(C)CC(NC1=CCCC=C1)C(=O)O
InChIInChI=1S/C12H19NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h4,6-7,9,11,13H,3,5,8H2,1-2H3,(H,14,15)
InChIKeyFAOXGERBIPCJMD-UHFFFAOYSA-N
XLogP2.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.31
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-dien-1-ylamino)-4-methylpentanoic acid?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylamino)-4-methylpentanoic acid (CID 142463417) is 2-(cyclohexa-1,5-dien-1-ylamino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylamino)-4-methylpentanoic acid?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylamino)-4-methylpentanoic acid is CC(C)CC(NC1=CCCC=C1)C(=O)O.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylamino)-4-methylpentanoic acid?
The InChIKey is FAOXGERBIPCJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h4,6-7,9,11,13H,3,5,8H2,1-2H3,(H,14,15).
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylamino)-4-methylpentanoic acid?
2-(cyclohexa-1,5-dien-1-ylamino)-4-methylpentanoic acid has a molecular weight of 209.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylamino)-4-methylpentanoic acid is sourced from PubChem (CID 142463417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).