[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate

C19H32O4 — CID 139548622

IUPAC[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)(CC)CCOC(C)(CC)C(=O)C(=C)C
InChIInChI=1S/C19H32O4/c1-9-18(8,16(20)14(4)5)22-13-12-19(10-2,11-3)23-17(21)15(6)7/h4,6,9-13H2,1-3,5,7-8H3
InChIKeyNUYAYIWHHBMHQJ-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.39
Rot. Bonds11

About [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate

[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate (PubChem CID 139548622) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate
PubChem CID139548622
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)(CC)CCOC(C)(CC)C(=O)C(=C)C
InChIInChI=1S/C19H32O4/c1-9-18(8,16(20)14(4)5)22-13-12-19(10-2,11-3)23-17(21)15(6)7/h4,6,9-13H2,1-3,5,7-8H3
InChIKeyNUYAYIWHHBMHQJ-UHFFFAOYSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

4-[3-(hydroxymethyl)-3-methylpentoxy]-2,4-dimethylhex-1-en-3-one
CID 89307508
[3-ethyl-3-(2-methylprop-2-enoyloxy)pentoxy]-oxophosphanium
CID 150378416
[4-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] dihydrogen phosphate
CID 89426238
[1-(3-ethyl-1-hydroxypentan-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate
CID 89265326
[2-methyl-4-(3-methylpentan-3-yloxy)butan-2-yl] 2-methylprop-2-enoate
CID 123706360
4-ethyloctan-4-yl 2-methylprop-2-enoate
CID 89044828
[6-ethyl-6-(2-methylprop-2-enoyloxy)octoxy]-hydroxy-oxophosphanium
CID 172679246
2-ethoxybutan-2-yl 2-methylprop-2-enoate
CID 175455949
3-(phosphonooxymethyl)pentan-3-yl 2-methylprop-2-enoate
CID 87476353
2-(2-methylprop-2-enoyloxy)pentan-2-yl 2-methylprop-2-enoate
CID 141014982
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
3,3-dimethylpentyl 2-methylprop-2-enoate
CID 20670454

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate (CID 139548622) is [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)(CC)CCOC(C)(CC)C(=O)C(=C)C.
What is the InChIKey of [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate?
The InChIKey is NUYAYIWHHBMHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-9-18(8,16(20)14(4)5)22-13-12-19(10-2,11-3)23-17(21)15(6)7/h4,6,9-13H2,1-3,5,7-8H3.
What are the key properties of [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate?
[1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate has a molecular weight of 324.46 g/mol, XLogP of 4.39, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-ethylpentan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 139548622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).