[5-ethyl-10-methyl-5-[(5-methyl-4-oxohex-5-enoxy)methyl]undec-10-enyl] 2-methylprop-2-enoate

C26H44O4 — CID 139472252

IUPAC[5-ethyl-10-methyl-5-[(5-methyl-4-oxohex-5-enoxy)methyl]undec-10-enyl] 2-methylprop-2-enoate
SMILESC=C(C)CCCCC(CC)(CCCCOC(=O)C(=C)C)COCCCC(=O)C(=C)C
InChIInChI=1S/C26H44O4/c1-8-26(16-10-9-14-21(2)3,17-11-12-19-30-25(28)23(6)7)20-29-18-13-15-24(27)22(4)5/h2,4,6,8-20H2,1,3,5,7H3
InChIKeyQYBGNRZHTLFTSX-UHFFFAOYSA-N
MW420.63 g/mol
LogP6.75
Rot. Bonds19

About [5-ethyl-10-methyl-5-[(5-methyl-4-oxohex-5-enoxy)methyl]undec-10-enyl] 2-methylprop-2-enoate

[5-ethyl-10-methyl-5-[(5-methyl-4-oxohex-5-enoxy)methyl]undec-10-enyl] 2-methylprop-2-enoate (PubChem CID 139472252) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is [5-ethyl-10-methyl-5-[(5-methyl-4-oxohex-5-enoxy)methyl]undec-10-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-ethyl-10-methyl-5-[(5-methyl-4-oxohex-5-enoxy)methyl]undec-10-enyl] 2-methylprop-2-enoate
PubChem CID139472252
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name[5-ethyl-10-methyl-5-[(5-methyl-4-oxohex-5-enoxy)methyl]undec-10-enyl] 2-methylprop-2-enoate
SMILESC=C(C)CCCCC(CC)(CCCCOC(=O)C(=C)C)COCCCC(=O)C(=C)C
InChIInChI=1S/C26H44O4/c1-8-26(16-10-9-14-21(2)3,17-11-12-19-30-25(28)23(6)7)20-29-18-13-15-24(27)22(4)5/h2,4,6,8-20H2,1,3,5,7H3
InChIKeyQYBGNRZHTLFTSX-UHFFFAOYSA-N
XLogP6.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922
10-pentoxydecyl 2-methylprop-2-enoate
CID 139797940
8,8-dimethyldecyl 2-methylprop-2-enoate
CID 58241592
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102117026
23,23-dimethyltetracosyl 2-methylprop-2-enoate
CID 178182049
11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyl 2-methylprop-2-enoate
CID 87263491

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-10-methyl-5-[(5-methyl-4-oxohex-5-enoxy)methyl]undec-10-enyl] 2-methylprop-2-enoate?
The IUPAC name of [5-ethyl-10-methyl-5-[(5-methyl-4-oxohex-5-enoxy)methyl]undec-10-enyl] 2-methylprop-2-enoate (CID 139472252) is [5-ethyl-10-methyl-5-[(5-methyl-4-oxohex-5-enoxy)methyl]undec-10-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-ethyl-10-methyl-5-[(5-methyl-4-oxohex-5-enoxy)methyl]undec-10-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-ethyl-10-methyl-5-[(5-methyl-4-oxohex-5-enoxy)methyl]undec-10-enyl] 2-methylprop-2-enoate is C=C(C)CCCCC(CC)(CCCCOC(=O)C(=C)C)COCCCC(=O)C(=C)C.
What is the InChIKey of [5-ethyl-10-methyl-5-[(5-methyl-4-oxohex-5-enoxy)methyl]undec-10-enyl] 2-methylprop-2-enoate?
The InChIKey is QYBGNRZHTLFTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O4/c1-8-26(16-10-9-14-21(2)3,17-11-12-19-30-25(28)23(6)7)20-29-18-13-15-24(27)22(4)5/h2,4,6,8-20H2,1,3,5,7H3.
What are the key properties of [5-ethyl-10-methyl-5-[(5-methyl-4-oxohex-5-enoxy)methyl]undec-10-enyl] 2-methylprop-2-enoate?
[5-ethyl-10-methyl-5-[(5-methyl-4-oxohex-5-enoxy)methyl]undec-10-enyl] 2-methylprop-2-enoate has a molecular weight of 420.63 g/mol, XLogP of 6.75, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-10-methyl-5-[(5-methyl-4-oxohex-5-enoxy)methyl]undec-10-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139472252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).