[5-(3-ethyl-5-methyl-4-oxohex-5-en-3-yl)oxy-3-methylhexan-3-yl] 2-methylprop-2-enoate

C20H34O4 — CID 123215443

IUPAC[5-(3-ethyl-5-methyl-4-oxohex-5-en-3-yl)oxy-3-methylhexan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CC)CC(C)OC(CC)(CC)C(=O)C(=C)C
InChIInChI=1S/C20H34O4/c1-10-19(9,24-18(22)15(6)7)13-16(8)23-20(11-2,12-3)17(21)14(4)5/h16H,4,6,10-13H2,1-3,5,7-9H3
InChIKeyIXXLIGVZIIJDJX-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.77
Rot. Bonds11

About [5-(3-ethyl-5-methyl-4-oxohex-5-en-3-yl)oxy-3-methylhexan-3-yl] 2-methylprop-2-enoate

[5-(3-ethyl-5-methyl-4-oxohex-5-en-3-yl)oxy-3-methylhexan-3-yl] 2-methylprop-2-enoate (PubChem CID 123215443) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is [5-(3-ethyl-5-methyl-4-oxohex-5-en-3-yl)oxy-3-methylhexan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-(3-ethyl-5-methyl-4-oxohex-5-en-3-yl)oxy-3-methylhexan-3-yl] 2-methylprop-2-enoate
PubChem CID123215443
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name[5-(3-ethyl-5-methyl-4-oxohex-5-en-3-yl)oxy-3-methylhexan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CC)CC(C)OC(CC)(CC)C(=O)C(=C)C
InChIInChI=1S/C20H34O4/c1-10-19(9,24-18(22)15(6)7)13-16(8)23-20(11-2,12-3)17(21)14(4)5/h16H,4,6,10-13H2,1-3,5,7-9H3
InChIKeyIXXLIGVZIIJDJX-UHFFFAOYSA-N
XLogP4.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-(3-ethyl-5-methyl-4-oxohex-5-en-3-yl)oxy-3-methylhexan-3-yl] 2-methylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[4-(2,4-Dimethyl-3-oxopent-4-en-2-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate
CID 88872119
[2-Methyl-4-[2,3,3-trimethyl-5-[2,3,3-trimethyl-5-(2-methyl-3-oxopent-4-en-2-yl)oxypentan-2-yl]oxyhexan-2-yl]oxybutan-2-yl] prop-2-enoate
CID 88984130
[1-(3,5-Dimethyl-4-oxohex-5-en-3-yl)oxy-2,3-dimethylpentan-3-yl] 2-methylprop-2-enoate
CID 89040365
[4-(3,5-Dimethyl-4-oxohex-5-en-3-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate
CID 89046807
4-Ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one
CID 89071318
2-(3,5-Dimethyl-4-oxohex-5-en-3-yl)oxyethyl 2-methylprop-2-enoate
CID 89092603
[2-Methyl-4-(4-methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl] 2-methylprop-2-enoate
CID 89150952
[3-Methyl-1-(4-methyl-3-oxopent-4-en-2-yl)oxypentan-3-yl] 2-methylprop-2-enoate
CID 89191559
[1-(2,4-Dimethyl-3-oxopent-4-en-2-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate
CID 89256600
[3-Methyl-1-(3-oxopent-4-en-2-yloxy)pentan-3-yl] prop-2-enoate
CID 89812609
[3-Methyl-5-(3-methyl-4-oxohex-5-en-3-yl)oxyhexan-3-yl] prop-2-enoate
CID 89843766
2-[5-(2-Butan-2-yloxypropanoyloxy)-3-methyl-4-oxohexan-3-yl]oxyethyl 2-methylprop-2-enoate
CID 91597173

Frequently Asked Questions

What is the IUPAC name of [5-(3-ethyl-5-methyl-4-oxohex-5-en-3-yl)oxy-3-methylhexan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [5-(3-ethyl-5-methyl-4-oxohex-5-en-3-yl)oxy-3-methylhexan-3-yl] 2-methylprop-2-enoate (CID 123215443) is [5-(3-ethyl-5-methyl-4-oxohex-5-en-3-yl)oxy-3-methylhexan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-(3-ethyl-5-methyl-4-oxohex-5-en-3-yl)oxy-3-methylhexan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [5-(3-ethyl-5-methyl-4-oxohex-5-en-3-yl)oxy-3-methylhexan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CC)CC(C)OC(CC)(CC)C(=O)C(=C)C.
What is the InChIKey of [5-(3-ethyl-5-methyl-4-oxohex-5-en-3-yl)oxy-3-methylhexan-3-yl] 2-methylprop-2-enoate?
The InChIKey is IXXLIGVZIIJDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-10-19(9,24-18(22)15(6)7)13-16(8)23-20(11-2,12-3)17(21)14(4)5/h16H,4,6,10-13H2,1-3,5,7-9H3.
What are the key properties of [5-(3-ethyl-5-methyl-4-oxohex-5-en-3-yl)oxy-3-methylhexan-3-yl] 2-methylprop-2-enoate?
[5-(3-ethyl-5-methyl-4-oxohex-5-en-3-yl)oxy-3-methylhexan-3-yl] 2-methylprop-2-enoate has a molecular weight of 338.49 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-ethyl-5-methyl-4-oxohex-5-en-3-yl)oxy-3-methylhexan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 123215443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).