4-[4-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylic acid

C21H33NO5 — CID 146495995

IUPAC4-[4-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCN(C)C(=O)C1CCC(C2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C21H33NO5/c1-14(2)21(26)27-13-12-22(3)19(23)17-8-4-15(5-9-17)16-6-10-18(11-7-16)20(24)25/h15-18H,1,4-13H2,2-3H3,(H,24,25)
InChIKeyLUTIWWUWTSQTOC-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.26
Rot. Bonds7

About 4-[4-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylic acid

4-[4-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylic acid (PubChem CID 146495995) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is 4-[4-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylic acid
PubChem CID146495995
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name4-[4-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCN(C)C(=O)C1CCC(C2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C21H33NO5/c1-14(2)21(26)27-13-12-22(3)19(23)17-8-4-15(5-9-17)16-6-10-18(11-7-16)20(24)25/h15-18H,1,4-13H2,2-3H3,(H,24,25)
InChIKeyLUTIWWUWTSQTOC-UHFFFAOYSA-N
XLogP3.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylic acid (CID 146495995) is 4-[4-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylic acid is C=C(C)C(=O)OCCN(C)C(=O)C1CCC(C2CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 4-[4-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylic acid?
The InChIKey is LUTIWWUWTSQTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO5/c1-14(2)21(26)27-13-12-22(3)19(23)17-8-4-15(5-9-17)16-6-10-18(11-7-16)20(24)25/h15-18H,1,4-13H2,2-3H3,(H,24,25).
What are the key properties of 4-[4-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylic acid?
4-[4-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylic acid has a molecular weight of 379.50 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[methyl-[2-(2-methylprop-2-enoyloxy)ethyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146495995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).