[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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Related Compounds

[5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate
CID 58186194
(2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate
CID 58186112
(5-methyl-2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 58734607
[2-(2-bicyclo[2.2.1]heptanyl)-5-methyl-2-adamantyl] 5-(2-methylprop-2-enoylamino)pentanoate
CID 58186245
(2,5-dimethyl-2-adamantyl) prop-2-enoate
CID 58844013
N-(2-butan-2-yl-5-methyl-2-adamantyl)prop-2-enamide
CID 58186247
[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate
CID 91269774
[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
CID 59326423
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
[2-[(2-butan-2-yl-2-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(2-butan-2-yl-2-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(2,5-dimethyl-2-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[3-[(2,5-dimethyl-2-adamantyl)oxy]-3-oxopropyl] 2-methylprop-2-enoate;[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;methane
CID 159534250
N-(1-hydroxyethyl)-6-(prop-2-enoylamino)hexanamide
CID 174411041
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537

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).