3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid

C13H25NO2 — CID 73414354

IUPAC3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid
SMILESCCN(CC)C(CC(C)(C)C)=C(C)C(=O)O
InChIInChI=1S/C13H25NO2/c1-7-14(8-2)11(9-13(4,5)6)10(3)12(15)16/h7-9H2,1-6H3,(H,15,16)
InChIKeyXNJYDBWHAPSNAJ-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.12
Rot. Bonds5

About 3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid

3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid (PubChem CID 73414354) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid.

Molecular Properties

Compound Name3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid
PubChem CID73414354
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid
SMILESCCN(CC)C(CC(C)(C)C)=C(C)C(=O)O
InChIInChI=1S/C13H25NO2/c1-7-14(8-2)11(9-13(4,5)6)10(3)12(15)16/h7-9H2,1-6H3,(H,15,16)
InChIKeyXNJYDBWHAPSNAJ-UHFFFAOYSA-N
XLogP3.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(diethylamino)-2-methylhenicos-2-enoic acid
CID 173010422
2,3,5,5-tetramethylhex-2-enoic acid
CID 131136354
4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991390
(E)-3-(diethylamino)-2-methylpent-2-enoic acid;(E)-2-(diethylamino)pent-2-enoic acid
CID 87949067
3-(dimethylamino)-2-methylpent-2-enoic acid
CID 57208112
acetic acid;N,N-diethylacetamide
CID 174447974
(E)-3-(dipentylamino)-2-methylpent-2-enoic acid
CID 23166160
1,1,3,3-tetraethylurea;hydrofluoride
CID 175553250
2-(diethylamino)-2-sulfanylideneacetic acid
CID 87499901
N-ethyl-N-hydroxy-3,3-dimethylbutanamide
CID 123423819
N-ethyl-N,3,3-trimethylbutanamide
CID 89107590
(Z)-2,3-dimethylbut-2-enedioic acid
CID 88647549

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid?
The IUPAC name of 3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid (CID 73414354) is 3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid.
What is the SMILES notation for 3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid?
The canonical SMILES for 3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid is CCN(CC)C(CC(C)(C)C)=C(C)C(=O)O.
What is the InChIKey of 3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid?
The InChIKey is XNJYDBWHAPSNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-7-14(8-2)11(9-13(4,5)6)10(3)12(15)16/h7-9H2,1-6H3,(H,15,16).
What are the key properties of 3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid?
3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid has a molecular weight of 227.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-2,5,5-trimethylhex-2-enoic acid is sourced from PubChem (CID 73414354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).