[2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate

C13H24O3 — CID 155200525

IUPAC[2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)COC(C)(CC)CC
InChIInChI=1S/C13H24O3/c1-6-12(14)15-9-11(4)10-16-13(5,7-2)8-3/h6,11H,1,7-10H2,2-5H3
InChIKeyWHERSJPAFBILGX-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.95
Rot. Bonds8

About [2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate

[2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate (PubChem CID 155200525) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is [2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate
PubChem CID155200525
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name[2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)COC(C)(CC)CC
InChIInChI=1S/C13H24O3/c1-6-12(14)15-9-11(4)10-16-13(5,7-2)8-3/h6,11H,1,7-10H2,2-5H3
InChIKeyWHERSJPAFBILGX-UHFFFAOYSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.95
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

[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
(2-methyl-3-methylsulfonylpropyl) prop-2-enoate
CID 146585677
[2-methyl-2-[(2S)-2-methyl-2-prop-2-enoyloxybutoxy]butyl] prop-2-enoate
CID 118346070
(8-amino-2-methyloctyl) prop-2-enoate
CID 150808477
4-methyl-2-(2-methyl-3-prop-2-enoyloxypropyl)-5-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)pentanoic acid
CID 175329312
2-methylidene-4-(2-methyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoic acid
CID 88572930
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid
CID 174714719
2-(ethylamino)propyl prop-2-enoate
CID 57196832
2,3-bis[(2-methylpropan-2-yl)oxy]propyl prop-2-enoate
CID 167170531
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate
CID 58805573

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate?
The IUPAC name of [2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate (CID 155200525) is [2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate.
What is the SMILES notation for [2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate?
The canonical SMILES for [2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate is C=CC(=O)OCC(C)COC(C)(CC)CC.
What is the InChIKey of [2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate?
The InChIKey is WHERSJPAFBILGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-6-12(14)15-9-11(4)10-16-13(5,7-2)8-3/h6,11H,1,7-10H2,2-5H3.
What are the key properties of [2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate?
[2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate has a molecular weight of 228.33 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(3-methylpentan-3-yloxy)propyl] prop-2-enoate is sourced from PubChem (CID 155200525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).