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

C14H25NO3 — CID 77101541

IUPAC4-[cyclohexyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(CCO)C1CCCCC1)C(=O)O
InChIInChI=1S/C14H25NO3/c1-2-12(14(17)18)8-9-15(10-11-16)13-6-4-3-5-7-13/h8,13,16H,2-7,9-11H2,1H3,(H,17,18)
InChIKeyZYTDMTBTYZZSBU-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.03
Rot. Bonds7

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

4-[cyclohexyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid (PubChem CID 77101541) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[cyclohexyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[cyclohexyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid
PubChem CID77101541
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name4-[cyclohexyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(CCO)C1CCCCC1)C(=O)O
InChIInChI=1S/C14H25NO3/c1-2-12(14(17)18)8-9-15(10-11-16)13-6-4-3-5-7-13/h8,13,16H,2-7,9-11H2,1H3,(H,17,18)
InChIKeyZYTDMTBTYZZSBU-UHFFFAOYSA-N
XLogP2.03
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Dicyclohexylamino)-2-methylpent-2-enoic acid
CID 69647906
7-[Di(propan-2-yl)amino]-2-ethylhept-2-enoic acid
CID 91122639
(2R)-1,6-dimethyl-2-propyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 134203495
4-[Cyclohexyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid
CID 77006424
4-[2-(Hydroxymethyl)piperidin-1-yl]-2-methylbut-2-enoic acid
CID 77075290
4-[Cyclohexyl(2-hydroxyethyl)amino]-2-methylbut-2-enoic acid
CID 77076442
4-[Cyclohexyl(methyl)amino]-2-ethylbut-2-enoic acid
CID 77100751
4-[1-Cyclopropylethyl(2-methoxyethyl)amino]-2-ethylbut-2-enoic acid
CID 77100775
4-(2,6-Dimethylpiperidin-1-yl)-2-ethylbut-2-enoic acid
CID 77100863
2-Ethyl-4-[2-(2-hydroxyethyl)piperidin-1-yl]but-2-enoic acid
CID 77100865
Methyl 2-ethyl-4-[2-(hydroxymethyl)piperidin-1-yl]but-2-enoate
CID 77100876
2-Ethyl-4-[1-methoxypropan-2-yl(methyl)amino]but-2-enoic acid
CID 77100883

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[cyclohexyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid (CID 77101541) is 4-[cyclohexyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[cyclohexyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[cyclohexyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid is CCC(=CCN(CCO)C1CCCCC1)C(=O)O.
What is the InChIKey of 4-[cyclohexyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid?
The InChIKey is ZYTDMTBTYZZSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-2-12(14(17)18)8-9-15(10-11-16)13-6-4-3-5-7-13/h8,13,16H,2-7,9-11H2,1H3,(H,17,18).
What are the key properties of 4-[cyclohexyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid?
4-[cyclohexyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(2-hydroxyethyl)amino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77101541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).