(5-ethyl-2,2,4,4,5,7,7,10-octamethyl-9-oxoundec-10-enyl) 2-methylprop-2-enoate

C25H44O3 — CID 90800993

IUPAC(5-ethyl-2,2,4,4,5,7,7,10-octamethyl-9-oxoundec-10-enyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC(C)(C)CC(C)(CC)C(C)(C)CC(C)(C)COC(=O)C(=C)C
InChIInChI=1S/C25H44O3/c1-13-25(12,16-22(6,7)14-20(26)18(2)3)24(10,11)15-23(8,9)17-28-21(27)19(4)5/h2,4,13-17H2,1,3,5-12H3
InChIKeyJHVAYYBIVXHYQG-UHFFFAOYSA-N
MW392.62 g/mol
LogP6.92
Rot. Bonds12

About (5-ethyl-2,2,4,4,5,7,7,10-octamethyl-9-oxoundec-10-enyl) 2-methylprop-2-enoate

(5-ethyl-2,2,4,4,5,7,7,10-octamethyl-9-oxoundec-10-enyl) 2-methylprop-2-enoate (PubChem CID 90800993) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is (5-ethyl-2,2,4,4,5,7,7,10-octamethyl-9-oxoundec-10-enyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5-ethyl-2,2,4,4,5,7,7,10-octamethyl-9-oxoundec-10-enyl) 2-methylprop-2-enoate
PubChem CID90800993
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Name(5-ethyl-2,2,4,4,5,7,7,10-octamethyl-9-oxoundec-10-enyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CC(C)(C)CC(C)(CC)C(C)(C)CC(C)(C)COC(=O)C(=C)C
InChIInChI=1S/C25H44O3/c1-13-25(12,16-22(6,7)14-20(26)18(2)3)24(10,11)15-23(8,9)17-28-21(27)19(4)5/h2,4,13-17H2,1,3,5-12H3
InChIKeyJHVAYYBIVXHYQG-UHFFFAOYSA-N
XLogP6.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 56.92
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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Related Compounds

4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate
CID 14682851
Ethyl 5,6-dimethyl-2-methylideneheptanoate
CID 134965210
(3-Fluoro-2,2,3,4,4-pentamethyl-7-oxonon-8-enyl) prop-2-enoate
CID 146558084
Methyl 6,10,14-trimethyl-2-methylidenepentadecanoate
CID 23286525
ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate
CID 11414035
[2-methylidene-4-[(1S,5S)-1-methyl-2-oxo-5-prop-2-enylcyclopentyl]butyl] 2,2-dimethylpropanoate
CID 102391718
Methyl 6,8,8-trimethyl-2-methylidene-4-oxononanoate
CID 132488332
ethyl (4R)-4-ethyl-2-methylidenehexadecanoate
CID 134850490
2-(1-Acetyl-2-oxocyclohexyl)prop-2-enyl 2,2-dimethylpropanoate
CID 134853545
ethyl 2-[[(1S,5S)-1-methyl-2-oxo-5-propan-2-ylcyclopentyl]methyl]prop-2-enoate
CID 134966742
ethyl 4-[(1S,2R)-2-ethenyl-4,4-dimethylcyclopentyl]-2-methylidenebutanoate
CID 135014474
ethyl 4-[(2S)-2-(2,2-dimethylpropanoyloxymethyl)cyclopentyl]-2-methylidenebutanoate
CID 135054622

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2,2,4,4,5,7,7,10-octamethyl-9-oxoundec-10-enyl) 2-methylprop-2-enoate?
The IUPAC name of (5-ethyl-2,2,4,4,5,7,7,10-octamethyl-9-oxoundec-10-enyl) 2-methylprop-2-enoate (CID 90800993) is (5-ethyl-2,2,4,4,5,7,7,10-octamethyl-9-oxoundec-10-enyl) 2-methylprop-2-enoate.
What is the SMILES notation for (5-ethyl-2,2,4,4,5,7,7,10-octamethyl-9-oxoundec-10-enyl) 2-methylprop-2-enoate?
The canonical SMILES for (5-ethyl-2,2,4,4,5,7,7,10-octamethyl-9-oxoundec-10-enyl) 2-methylprop-2-enoate is C=C(C)C(=O)CC(C)(C)CC(C)(CC)C(C)(C)CC(C)(C)COC(=O)C(=C)C.
What is the InChIKey of (5-ethyl-2,2,4,4,5,7,7,10-octamethyl-9-oxoundec-10-enyl) 2-methylprop-2-enoate?
The InChIKey is JHVAYYBIVXHYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3/c1-13-25(12,16-22(6,7)14-20(26)18(2)3)24(10,11)15-23(8,9)17-28-21(27)19(4)5/h2,4,13-17H2,1,3,5-12H3.
What are the key properties of (5-ethyl-2,2,4,4,5,7,7,10-octamethyl-9-oxoundec-10-enyl) 2-methylprop-2-enoate?
(5-ethyl-2,2,4,4,5,7,7,10-octamethyl-9-oxoundec-10-enyl) 2-methylprop-2-enoate has a molecular weight of 392.62 g/mol, XLogP of 6.92, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2,2,4,4,5,7,7,10-octamethyl-9-oxoundec-10-enyl) 2-methylprop-2-enoate is sourced from PubChem (CID 90800993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).