2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid

C13H23NO3 — CID 106137074

IUPAC2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid
SMILESCCC(=CCNCC1CCC(O)CC1)C(=O)O
InChIInChI=1S/C13H23NO3/c1-2-11(13(16)17)7-8-14-9-10-3-5-12(15)6-4-10/h7,10,12,14-15H,2-6,8-9H2,1H3,(H,16,17)
InChIKeyCLTFXLBYDRYTNO-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.55
Rot. Bonds6

About 2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid

2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid (PubChem CID 106137074) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid
PubChem CID106137074
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid
SMILESCCC(=CCNCC1CCC(O)CC1)C(=O)O
InChIInChI=1S/C13H23NO3/c1-2-11(13(16)17)7-8-14-9-10-3-5-12(15)6-4-10/h7,10,12,14-15H,2-6,8-9H2,1H3,(H,16,17)
InChIKeyCLTFXLBYDRYTNO-UHFFFAOYSA-N
XLogP1.55
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
CID 103231152
4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid
CID 103231137
4-(2-cyclohexylethylamino)-2-ethylbut-2-enoic acid
CID 103240089
(Z)-2-ethyl-4-[(4-ethylmorpholin-2-yl)methylamino]but-2-enoic acid
CID 103267265
2-ethyl-4-[(2-methylcyclohexyl)amino]but-2-enoic acid
CID 103235504
4-[(2,6-dimethylpiperidin-1-yl)amino]-2-ethylbut-2-enoic acid
CID 103261099
2-ethyl-4-(methoxyamino)but-2-enoic acid
CID 103254318
4-[[[(E)-but-2-enyl]amino]methyl]cyclohexan-1-ol
CID 106132895
methyl 2-ethyl-4-[(2-hydroxycyclopentyl)methylamino]but-2-enoate
CID 103255169
2-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid
CID 106362430
4-[bis(cyclopropylmethyl)amino]-2-ethylbut-2-enoic acid
CID 77102125
2-ethyl-4-[(1R,3R)-3-hydroxycyclohexyl]but-2-enoic acid
CID 69494108

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid (CID 106137074) is 2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid is CCC(=CCNCC1CCC(O)CC1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid?
The InChIKey is CLTFXLBYDRYTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-2-11(13(16)17)7-8-14-9-10-3-5-12(15)6-4-10/h7,10,12,14-15H,2-6,8-9H2,1H3,(H,16,17).
What are the key properties of 2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid?
2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid has a molecular weight of 241.33 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid is sourced from PubChem (CID 106137074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).