4-(diethylamino)-2-methylhexa-2,5-dienoic acid

C11H19NO2 — CID 173403917

IUPAC4-(diethylamino)-2-methylhexa-2,5-dienoic acid
SMILESC=CC(C=C(C)C(=O)O)N(CC)CC
InChIInChI=1S/C11H19NO2/c1-5-10(12(6-2)7-3)8-9(4)11(13)14/h5,8,10H,1,6-7H2,2-4H3,(H,13,14)
InChIKeyAFORXBMMDAHHGJ-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.91
Rot. Bonds6

About 4-(diethylamino)-2-methylhexa-2,5-dienoic acid

4-(diethylamino)-2-methylhexa-2,5-dienoic acid (PubChem CID 173403917) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-(diethylamino)-2-methylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name4-(diethylamino)-2-methylhexa-2,5-dienoic acid
PubChem CID173403917
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name4-(diethylamino)-2-methylhexa-2,5-dienoic acid
SMILESC=CC(C=C(C)C(=O)O)N(CC)CC
InChIInChI=1S/C11H19NO2/c1-5-10(12(6-2)7-3)8-9(4)11(13)14/h5,8,10H,1,6-7H2,2-4H3,(H,13,14)
InChIKeyAFORXBMMDAHHGJ-UHFFFAOYSA-N
XLogP1.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(diethylamino)-2-methylhexa-2,5-dienoic 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

4-(diethylamino)-2-methylhept-2-enoic acid
CID 173094922
4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid
CID 173035693
4-[ethyl(propan-2-yl)amino]-2-methylbut-2-enoic acid
CID 77075954
2-[but-3-en-2-yl(ethyl)amino]acetic acid
CID 62381772
4-(ethenoxymethyl)-2-methylhex-2-enoic acid
CID 91368270
(E)-4,6-dihydroxy-2-methylhex-2-enoic acid
CID 57430856
tetrasodium;acetic acid;ethenamine;hydride
CID 173162243
acetic acid;but-1-ene
CID 88520349
4,6-dihydroxy-2-methylhex-2-enoic acid;2-methylprop-2-enoic acid
CID 173155941
(E)-4,4-diamino-2-methylbut-2-enoic acid
CID 122514989
acetic acid;N,N-diethylformamide
CID 172752961
N,N-diethyl-6-methylhepta-1,5-dien-3-amine
CID 142113031

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-2-methylhexa-2,5-dienoic acid?
The IUPAC name of 4-(diethylamino)-2-methylhexa-2,5-dienoic acid (CID 173403917) is 4-(diethylamino)-2-methylhexa-2,5-dienoic acid.
What is the SMILES notation for 4-(diethylamino)-2-methylhexa-2,5-dienoic acid?
The canonical SMILES for 4-(diethylamino)-2-methylhexa-2,5-dienoic acid is C=CC(C=C(C)C(=O)O)N(CC)CC.
What is the InChIKey of 4-(diethylamino)-2-methylhexa-2,5-dienoic acid?
The InChIKey is AFORXBMMDAHHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-5-10(12(6-2)7-3)8-9(4)11(13)14/h5,8,10H,1,6-7H2,2-4H3,(H,13,14).
What are the key properties of 4-(diethylamino)-2-methylhexa-2,5-dienoic acid?
4-(diethylamino)-2-methylhexa-2,5-dienoic acid has a molecular weight of 197.28 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2-methylhexa-2,5-dienoic acid is sourced from PubChem (CID 173403917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).