4-[cyclohexyl(methyl)amino]-2-ethylbut-2-enoic acid

C13H23NO2 — CID 77100751

IUPAC4-[cyclohexyl(methyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(C)C1CCCCC1)C(=O)O
InChIInChI=1S/C13H23NO2/c1-3-11(13(15)16)9-10-14(2)12-7-5-4-6-8-12/h9,12H,3-8,10H2,1-2H3,(H,15,16)
InChIKeyNYGFVQSJWOLDDX-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.67
Rot. Bonds5

About 4-[cyclohexyl(methyl)amino]-2-ethylbut-2-enoic acid

4-[cyclohexyl(methyl)amino]-2-ethylbut-2-enoic acid (PubChem CID 77100751) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 4-[cyclohexyl(methyl)amino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[cyclohexyl(methyl)amino]-2-ethylbut-2-enoic acid
PubChem CID77100751
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name4-[cyclohexyl(methyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(C)C1CCCCC1)C(=O)O
InChIInChI=1S/C13H23NO2/c1-3-11(13(15)16)9-10-14(2)12-7-5-4-6-8-12/h9,12H,3-8,10H2,1-2H3,(H,15,16)
InChIKeyNYGFVQSJWOLDDX-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-1,2,3,6-tetrahydropyridine-4-carboxylic acid
CID 9990128
(E)-6-(diethylamino)-2-methyloct-2-enoic acid
CID 17937422
(E)-4-(diethylamino)-2-methylpent-2-enoic acid
CID 19369023
(E)-2-methyl-4-piperidin-1-ylpent-2-enoic acid
CID 19819471
(E)-but-2-enedioic acid;1-(1,2-dimethyl-3,6-dihydro-2H-pyridin-4-yl)ethanone
CID 21757428
3-[4-(Diethylamino)cyclohexyl]-2-methylprop-2-enoic acid
CID 54187054
2-Methyl-3-(1-methylpiperidin-2-yl)prop-2-enoic acid
CID 54548306
5-(Cyclohexylamino)-2-methylpent-2-enoic acid
CID 56999390
5-[Di(propan-2-yl)amino]-2-methylpent-2-enoic acid
CID 57013021
5-(Dipentylamino)-2-methylpent-2-enoic acid
CID 57016952
2-Methyl-5-piperidin-1-ylpent-2-enoic acid
CID 57047201
7-(Diethylamino)-2-methylhept-2-enoic acid
CID 57267918

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(methyl)amino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[cyclohexyl(methyl)amino]-2-ethylbut-2-enoic acid (CID 77100751) is 4-[cyclohexyl(methyl)amino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[cyclohexyl(methyl)amino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[cyclohexyl(methyl)amino]-2-ethylbut-2-enoic acid is CCC(=CCN(C)C1CCCCC1)C(=O)O.
What is the InChIKey of 4-[cyclohexyl(methyl)amino]-2-ethylbut-2-enoic acid?
The InChIKey is NYGFVQSJWOLDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-11(13(15)16)9-10-14(2)12-7-5-4-6-8-12/h9,12H,3-8,10H2,1-2H3,(H,15,16).
What are the key properties of 4-[cyclohexyl(methyl)amino]-2-ethylbut-2-enoic acid?
4-[cyclohexyl(methyl)amino]-2-ethylbut-2-enoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(methyl)amino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77100751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).