prop-2-enyl 12-(1-adamantylcarbamoylamino)dodecanoate

C26H44N2O3 — CID 11362503

IUPACprop-2-enyl 12-(1-adamantylcarbamoylamino)dodecanoate
SMILESC=CCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H44N2O3/c1-2-14-31-24(29)12-10-8-6-4-3-5-7-9-11-13-27-25(30)28-26-18-21-15-22(19-26)17-23(16-21)20-26/h2,21-23H,1,3-20H2,(H2,27,28,30)
InChIKeyGQVANDSSNAAGEB-UHFFFAOYSA-N
MW432.65 g/mol
LogP5.88
Rot. Bonds15

About prop-2-enyl 12-(1-adamantylcarbamoylamino)dodecanoate

prop-2-enyl 12-(1-adamantylcarbamoylamino)dodecanoate (PubChem CID 11362503) has the molecular formula C26H44N2O3 and a molecular weight of 432.65 g/mol. Its IUPAC name is prop-2-enyl 12-(1-adamantylcarbamoylamino)dodecanoate.

Molecular Properties

Compound Nameprop-2-enyl 12-(1-adamantylcarbamoylamino)dodecanoate
PubChem CID11362503
Molecular FormulaC26H44N2O3
Molecular Weight432.65 g/mol
Exact Mass432.34
IUPAC Nameprop-2-enyl 12-(1-adamantylcarbamoylamino)dodecanoate
SMILESC=CCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H44N2O3/c1-2-14-31-24(29)12-10-8-6-4-3-5-7-9-11-13-27-25(30)28-26-18-21-15-22(19-26)17-23(16-21)20-26/h2,21-23H,1,3-20H2,(H2,27,28,30)
InChIKeyGQVANDSSNAAGEB-UHFFFAOYSA-N
XLogP5.88
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 12-(1-adamantylcarbamoylamino)dodecanoate?
The IUPAC name of prop-2-enyl 12-(1-adamantylcarbamoylamino)dodecanoate (CID 11362503) is prop-2-enyl 12-(1-adamantylcarbamoylamino)dodecanoate.
What is the SMILES notation for prop-2-enyl 12-(1-adamantylcarbamoylamino)dodecanoate?
The canonical SMILES for prop-2-enyl 12-(1-adamantylcarbamoylamino)dodecanoate is C=CCOC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of prop-2-enyl 12-(1-adamantylcarbamoylamino)dodecanoate?
The InChIKey is GQVANDSSNAAGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O3/c1-2-14-31-24(29)12-10-8-6-4-3-5-7-9-11-13-27-25(30)28-26-18-21-15-22(19-26)17-23(16-21)20-26/h2,21-23H,1,3-20H2,(H2,27,28,30).
What are the key properties of prop-2-enyl 12-(1-adamantylcarbamoylamino)dodecanoate?
prop-2-enyl 12-(1-adamantylcarbamoylamino)dodecanoate has a molecular weight of 432.65 g/mol, XLogP of 5.88, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 12-(1-adamantylcarbamoylamino)dodecanoate is sourced from PubChem (CID 11362503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).