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

C18H30O4 — CID 130470167

IUPAC[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CC)C(C)OC(C)(CC)C(=O)C(=C)C
InChIInChI=1S/C18H30O4/c1-10-17(8,22-16(20)13(5)6)14(7)21-18(9,11-2)15(19)12(3)4/h14H,3,5,10-11H2,1-2,4,6-9H3
InChIKeyLJFJNDCFJXXOPG-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.99
Rot. Bonds9

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

[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate (PubChem CID 130470167) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is [2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate
PubChem CID130470167
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CC)C(C)OC(C)(CC)C(=O)C(=C)C
InChIInChI=1S/C18H30O4/c1-10-17(8,22-16(20)13(5)6)14(7)21-18(9,11-2)15(19)12(3)4/h14H,3,5,10-11H2,1-2,4,6-9H3
InChIKeyLJFJNDCFJXXOPG-UHFFFAOYSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4-Dimethyl-3-oxopent-4-en-2-yl) 2-methyl-2-(2-methylprop-2-enoyloxy)propanoate
CID 20689842
2-(2,4-Dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate
CID 88581332
[3-Acetyl-4-(4-acetyl-4-acetyloxyhexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-yl] acetate
CID 88729508
[4-(2,4-Dimethyl-3-oxopent-4-en-2-yl)oxy-2-methylbutan-2-yl] 2-methylprop-2-enoate
CID 88872119
[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
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
2-(2,4-Dimethyl-3-oxopent-4-en-2-yl)oxyethyl 2-methylprop-2-enoate
CID 89191499
[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-2-methylpropan-2-yl] 2-methylprop-2-enoate
CID 89244162
[1-(2,4-Dimethyl-3-oxopent-4-en-2-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate
CID 89256600

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate (CID 130470167) is [2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CC)C(C)OC(C)(CC)C(=O)C(=C)C.
What is the InChIKey of [2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate?
The InChIKey is LJFJNDCFJXXOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-10-17(8,22-16(20)13(5)6)14(7)21-18(9,11-2)15(19)12(3)4/h14H,3,5,10-11H2,1-2,4,6-9H3.
What are the key properties of [2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate?
[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate has a molecular weight of 310.43 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxy-3-methylpentan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 130470167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).