(4,8-diethyl-4,8,9,12-tetramethyl-11-oxotridec-12-en-2-yl) 2-methylprop-2-enoate

C25H44O3 — CID 155301837

IUPAC(4,8-diethyl-4,8,9,12-tetramethyl-11-oxotridec-12-en-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC(C)C(C)(CC)CCCC(C)(CC)CC(C)OC(=O)C(=C)C
InChIInChI=1S/C25H44O3/c1-11-24(9,17-21(8)28-23(27)19(5)6)14-13-15-25(10,12-2)20(7)16-22(26)18(3)4/h20-21H,3,5,11-17H2,1-2,4,6-10H3
InChIKeyRGCGPJZBOQCIEU-UHFFFAOYSA-N
MW392.62 g/mol
LogP7.06
Rot. Bonds14

About (4,8-diethyl-4,8,9,12-tetramethyl-11-oxotridec-12-en-2-yl) 2-methylprop-2-enoate

(4,8-diethyl-4,8,9,12-tetramethyl-11-oxotridec-12-en-2-yl) 2-methylprop-2-enoate (PubChem CID 155301837) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is (4,8-diethyl-4,8,9,12-tetramethyl-11-oxotridec-12-en-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4,8-diethyl-4,8,9,12-tetramethyl-11-oxotridec-12-en-2-yl) 2-methylprop-2-enoate
PubChem CID155301837
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Name(4,8-diethyl-4,8,9,12-tetramethyl-11-oxotridec-12-en-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC(C)C(C)(CC)CCCC(C)(CC)CC(C)OC(=O)C(=C)C
InChIInChI=1S/C25H44O3/c1-11-24(9,17-21(8)28-23(27)19(5)6)14-13-15-25(10,12-2)20(7)16-22(26)18(3)4/h20-21H,3,5,11-17H2,1-2,4,6-10H3
InChIKeyRGCGPJZBOQCIEU-UHFFFAOYSA-N
XLogP7.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4,8-diethyl-4,8,9,12-tetramethyl-11-oxotridec-12-en-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (4,8-diethyl-4,8,9,12-tetramethyl-11-oxotridec-12-en-2-yl) 2-methylprop-2-enoate (CID 155301837) is (4,8-diethyl-4,8,9,12-tetramethyl-11-oxotridec-12-en-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (4,8-diethyl-4,8,9,12-tetramethyl-11-oxotridec-12-en-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (4,8-diethyl-4,8,9,12-tetramethyl-11-oxotridec-12-en-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)CC(C)C(C)(CC)CCCC(C)(CC)CC(C)OC(=O)C(=C)C.
What is the InChIKey of (4,8-diethyl-4,8,9,12-tetramethyl-11-oxotridec-12-en-2-yl) 2-methylprop-2-enoate?
The InChIKey is RGCGPJZBOQCIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3/c1-11-24(9,17-21(8)28-23(27)19(5)6)14-13-15-25(10,12-2)20(7)16-22(26)18(3)4/h20-21H,3,5,11-17H2,1-2,4,6-10H3.
What are the key properties of (4,8-diethyl-4,8,9,12-tetramethyl-11-oxotridec-12-en-2-yl) 2-methylprop-2-enoate?
(4,8-diethyl-4,8,9,12-tetramethyl-11-oxotridec-12-en-2-yl) 2-methylprop-2-enoate has a molecular weight of 392.62 g/mol, XLogP of 7.06, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8-diethyl-4,8,9,12-tetramethyl-11-oxotridec-12-en-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 155301837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).