(2,6,6-trimethyl-13-morpholin-4-yltridecyl) 2-methylprop-2-enoate

C24H45NO3 — CID 139996527

IUPAC(2,6,6-trimethyl-13-morpholin-4-yltridecyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)CCCC(C)(C)CCCCCCCN1CCOCC1
InChIInChI=1S/C24H45NO3/c1-21(2)23(26)28-20-22(3)12-11-14-24(4,5)13-9-7-6-8-10-15-25-16-18-27-19-17-25/h22H,1,6-20H2,2-5H3
InChIKeyLWRULRAYRQEPRW-UHFFFAOYSA-N
MW395.63 g/mol
LogP5.61
Rot. Bonds15

About (2,6,6-trimethyl-13-morpholin-4-yltridecyl) 2-methylprop-2-enoate

(2,6,6-trimethyl-13-morpholin-4-yltridecyl) 2-methylprop-2-enoate (PubChem CID 139996527) has the molecular formula C24H45NO3 and a molecular weight of 395.63 g/mol. Its IUPAC name is (2,6,6-trimethyl-13-morpholin-4-yltridecyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,6,6-trimethyl-13-morpholin-4-yltridecyl) 2-methylprop-2-enoate
PubChem CID139996527
Molecular FormulaC24H45NO3
Molecular Weight395.63 g/mol
Exact Mass395.34
IUPAC Name(2,6,6-trimethyl-13-morpholin-4-yltridecyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)CCCC(C)(C)CCCCCCCN1CCOCC1
InChIInChI=1S/C24H45NO3/c1-21(2)23(26)28-20-22(3)12-11-14-24(4,5)13-9-7-6-8-10-15-25-16-18-27-19-17-25/h22H,1,6-20H2,2-5H3
InChIKeyLWRULRAYRQEPRW-UHFFFAOYSA-N
XLogP5.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2,6,6-trimethyl-13-morpholin-4-yltridecyl) 2-methylprop-2-enoate?
The IUPAC name of (2,6,6-trimethyl-13-morpholin-4-yltridecyl) 2-methylprop-2-enoate (CID 139996527) is (2,6,6-trimethyl-13-morpholin-4-yltridecyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,6,6-trimethyl-13-morpholin-4-yltridecyl) 2-methylprop-2-enoate?
The canonical SMILES for (2,6,6-trimethyl-13-morpholin-4-yltridecyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)CCCC(C)(C)CCCCCCCN1CCOCC1.
What is the InChIKey of (2,6,6-trimethyl-13-morpholin-4-yltridecyl) 2-methylprop-2-enoate?
The InChIKey is LWRULRAYRQEPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO3/c1-21(2)23(26)28-20-22(3)12-11-14-24(4,5)13-9-7-6-8-10-15-25-16-18-27-19-17-25/h22H,1,6-20H2,2-5H3.
What are the key properties of (2,6,6-trimethyl-13-morpholin-4-yltridecyl) 2-methylprop-2-enoate?
(2,6,6-trimethyl-13-morpholin-4-yltridecyl) 2-methylprop-2-enoate has a molecular weight of 395.63 g/mol, XLogP of 5.61, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,6-trimethyl-13-morpholin-4-yltridecyl) 2-methylprop-2-enoate is sourced from PubChem (CID 139996527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).