2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentanoic acid

C14H25NO2 — CID 114994714

IUPAC2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentanoic acid
SMILESCC(C)CC(C)(NCC1CC=CCC1)C(=O)O
InChIInChI=1S/C14H25NO2/c1-11(2)9-14(3,13(16)17)15-10-12-7-5-4-6-8-12/h4-5,11-12,15H,6-10H2,1-3H3,(H,16,17)
InChIKeyAKDGPQNDWFOXNX-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.82
Rot. Bonds6

About 2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentanoic acid

2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentanoic acid (PubChem CID 114994714) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentanoic acid
PubChem CID114994714
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentanoic acid
SMILESCC(C)CC(C)(NCC1CC=CCC1)C(=O)O
InChIInChI=1S/C14H25NO2/c1-11(2)9-14(3,13(16)17)15-10-12-7-5-4-6-8-12/h4-5,11-12,15H,6-10H2,1-3H3,(H,16,17)
InChIKeyAKDGPQNDWFOXNX-UHFFFAOYSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentanoic acid?
The IUPAC name of 2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentanoic acid (CID 114994714) is 2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentanoic acid.
What is the SMILES notation for 2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentanoic acid?
The canonical SMILES for 2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentanoic acid is CC(C)CC(C)(NCC1CC=CCC1)C(=O)O.
What is the InChIKey of 2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentanoic acid?
The InChIKey is AKDGPQNDWFOXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-11(2)9-14(3,13(16)17)15-10-12-7-5-4-6-8-12/h4-5,11-12,15H,6-10H2,1-3H3,(H,16,17).
What are the key properties of 2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentanoic acid?
2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentanoic acid has a molecular weight of 239.36 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-3-en-1-ylmethylamino)-2,4-dimethylpentanoic acid is sourced from PubChem (CID 114994714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).