[5-methyl-2-(2-methylpropyl)-2-adamantyl] 5-(prop-2-enoylamino)pentanoate

C23H37NO3 — CID 58186231

IUPAC[5-methyl-2-(2-methylpropyl)-2-adamantyl] 5-(prop-2-enoylamino)pentanoate
SMILESC=CC(=O)NCCCCC(=O)OC1(CC(C)C)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C23H37NO3/c1-5-20(25)24-9-7-6-8-21(26)27-23(12-16(2)3)18-10-17-11-19(23)15-22(4,13-17)14-18/h5,16-19H,1,6-15H2,2-4H3,(H,24,25)
InChIKeyXXEXZRZPLREJCY-UHFFFAOYSA-N
MW375.55 g/mol
LogP4.63
Rot. Bonds9

About [5-methyl-2-(2-methylpropyl)-2-adamantyl] 5-(prop-2-enoylamino)pentanoate

[5-methyl-2-(2-methylpropyl)-2-adamantyl] 5-(prop-2-enoylamino)pentanoate (PubChem CID 58186231) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is [5-methyl-2-(2-methylpropyl)-2-adamantyl] 5-(prop-2-enoylamino)pentanoate.

Molecular Properties

Compound Name[5-methyl-2-(2-methylpropyl)-2-adamantyl] 5-(prop-2-enoylamino)pentanoate
PubChem CID58186231
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC Name[5-methyl-2-(2-methylpropyl)-2-adamantyl] 5-(prop-2-enoylamino)pentanoate
SMILESC=CC(=O)NCCCCC(=O)OC1(CC(C)C)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C23H37NO3/c1-5-20(25)24-9-7-6-8-21(26)27-23(12-16(2)3)18-10-17-11-19(23)15-22(4,13-17)14-18/h5,16-19H,1,6-15H2,2-4H3,(H,24,25)
InChIKeyXXEXZRZPLREJCY-UHFFFAOYSA-N
XLogP4.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(2-methylpropyl)-2-adamantyl] 5-(prop-2-enoylamino)pentanoate?
The IUPAC name of [5-methyl-2-(2-methylpropyl)-2-adamantyl] 5-(prop-2-enoylamino)pentanoate (CID 58186231) is [5-methyl-2-(2-methylpropyl)-2-adamantyl] 5-(prop-2-enoylamino)pentanoate.
What is the SMILES notation for [5-methyl-2-(2-methylpropyl)-2-adamantyl] 5-(prop-2-enoylamino)pentanoate?
The canonical SMILES for [5-methyl-2-(2-methylpropyl)-2-adamantyl] 5-(prop-2-enoylamino)pentanoate is C=CC(=O)NCCCCC(=O)OC1(CC(C)C)C2CC3CC1CC(C)(C3)C2.
What is the InChIKey of [5-methyl-2-(2-methylpropyl)-2-adamantyl] 5-(prop-2-enoylamino)pentanoate?
The InChIKey is XXEXZRZPLREJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO3/c1-5-20(25)24-9-7-6-8-21(26)27-23(12-16(2)3)18-10-17-11-19(23)15-22(4,13-17)14-18/h5,16-19H,1,6-15H2,2-4H3,(H,24,25).
What are the key properties of [5-methyl-2-(2-methylpropyl)-2-adamantyl] 5-(prop-2-enoylamino)pentanoate?
[5-methyl-2-(2-methylpropyl)-2-adamantyl] 5-(prop-2-enoylamino)pentanoate has a molecular weight of 375.55 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(2-methylpropyl)-2-adamantyl] 5-(prop-2-enoylamino)pentanoate is sourced from PubChem (CID 58186231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).