4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-dienoic acid

C18H32N2O4 — CID 87347839

IUPAC4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-dienoic acid
SMILESC=C(C=C(CCN(CC)CC)C(=O)O)C(=O)OCCN(CC)CC
InChIInChI=1S/C18H32N2O4/c1-6-19(7-2)11-10-16(17(21)22)14-15(5)18(23)24-13-12-20(8-3)9-4/h14H,5-13H2,1-4H3,(H,21,22)
InChIKeyPWNGQOLQDFNWKF-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.17
Rot. Bonds13

About 4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-dienoic acid

4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-dienoic acid (PubChem CID 87347839) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-dienoic acid
PubChem CID87347839
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Name4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-dienoic acid
SMILESC=C(C=C(CCN(CC)CC)C(=O)O)C(=O)OCCN(CC)CC
InChIInChI=1S/C18H32N2O4/c1-6-19(7-2)11-10-16(17(21)22)14-15(5)18(23)24-13-12-20(8-3)9-4/h14H,5-13H2,1-4H3,(H,21,22)
InChIKeyPWNGQOLQDFNWKF-UHFFFAOYSA-N
XLogP2.17
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-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

2-(diethylamino)ethyl 2-methylprop-2-enoate;hydrazine
CID 161237625
[3-[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659271
4-(diethylamino)-2-methylidenebutanoic acid;5-(diethylamino)-2-methylidenepentanoic acid
CID 87949068
2-[2-ethoxyethyl(ethyl)amino]ethyl 2-methylprop-2-enoate
CID 88906932
4-butoxycarbonyl-2-ethylpenta-2,4-dienoic acid;butyl prop-2-enoate
CID 87522811
14-(diethylamino)-2-methylidenetetradecanoic acid
CID 54053311
2-(diethylamino)ethyl pentanoate
CID 14795466
2-(acetamidomethylidene)-4-(diethylamino)butanoic acid
CID 123726003
10-(diethylamino)decyl 2-methylprop-2-enoate
CID 88816088
2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate
CID 173337637
N,N-diethyl-2-prop-1-en-2-yloxyethanamine
CID 57188475
2-(diethylamino)ethyl 2-methylprop-2-enoate;diethyl sulfate
CID 162214981

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-dienoic acid?
The IUPAC name of 4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-dienoic acid (CID 87347839) is 4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-dienoic acid.
What is the SMILES notation for 4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-dienoic acid?
The canonical SMILES for 4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-dienoic acid is C=C(C=C(CCN(CC)CC)C(=O)O)C(=O)OCCN(CC)CC.
What is the InChIKey of 4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-dienoic acid?
The InChIKey is PWNGQOLQDFNWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-6-19(7-2)11-10-16(17(21)22)14-15(5)18(23)24-13-12-20(8-3)9-4/h14H,5-13H2,1-4H3,(H,21,22).
What are the key properties of 4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-dienoic acid?
4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-dienoic acid has a molecular weight of 340.46 g/mol, XLogP of 2.17, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-dienoic acid is sourced from PubChem (CID 87347839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).