4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid

C13H21NO2 — CID 173035693

IUPAC4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid
SMILESC=CCN(CC=C)C(C=C(C)C(=O)O)CC
InChIInChI=1S/C13H21NO2/c1-5-8-14(9-6-2)12(7-3)10-11(4)13(15)16/h5-6,10,12H,1-2,7-9H2,3-4H3,(H,15,16)
InChIKeyIQNMGZMQIJZMKU-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.47
Rot. Bonds8

About 4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid

4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid (PubChem CID 173035693) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid
PubChem CID173035693
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid
SMILESC=CCN(CC=C)C(C=C(C)C(=O)O)CC
InChIInChI=1S/C13H21NO2/c1-5-8-14(9-6-2)12(7-3)10-11(4)13(15)16/h5-6,10,12H,1-2,7-9H2,3-4H3,(H,15,16)
InChIKeyIQNMGZMQIJZMKU-UHFFFAOYSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.47
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-[bis(prop-2-enyl)amino]-2-methylhex-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

4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid
CID 173238923
4-(diethylamino)-2-methylhept-2-enoic acid
CID 173094922
4-(diethylamino)-2-methylhexa-2,5-dienoic acid
CID 173403917
4-[bis(prop-2-enyl)amino]-2-methylbut-2-enoic acid
CID 77074022
2-[2-methylpentan-3-yl(prop-2-enyl)amino]acetic acid
CID 79285638
4-(ethenoxymethyl)-2-methylhex-2-enoic acid
CID 91368270
1-chloro-N,N-dimethylpropan-1-amine;prop-2-enoic acid
CID 159583536
4-(dihexylamino)-2-methylhex-2-enamide
CID 173220582
2-methyl-4,6-bis(prop-2-enoxy)hex-2-enoic acid
CID 173290115
2-[1-methoxybutan-2-yl(prop-2-enyl)amino]acetic acid
CID 79285042
4-[ethyl(2-ethylbutyl)amino]-2-methylbut-2-enoic acid
CID 77076086
(Z)-4-ethyl-2-methyloct-2-enoic acid
CID 5354816

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid?
The IUPAC name of 4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid (CID 173035693) is 4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid.
What is the SMILES notation for 4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid?
The canonical SMILES for 4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid is C=CCN(CC=C)C(C=C(C)C(=O)O)CC.
What is the InChIKey of 4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid?
The InChIKey is IQNMGZMQIJZMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-8-14(9-6-2)12(7-3)10-11(4)13(15)16/h5-6,10,12H,1-2,7-9H2,3-4H3,(H,15,16).
What are the key properties of 4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid?
4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid has a molecular weight of 223.32 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid is sourced from PubChem (CID 173035693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).