2-(2-oxoheptan-4-yloxy)ethyl 2-methylprop-2-enoate

C13H22O4 — CID 139935072

IUPAC2-(2-oxoheptan-4-yloxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(CCC)CC(C)=O
InChIInChI=1S/C13H22O4/c1-5-6-12(9-11(4)14)16-7-8-17-13(15)10(2)3/h12H,2,5-9H2,1,3-4H3
InChIKeyBMPWNBWKEILGTO-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.27
Rot. Bonds9

About 2-(2-oxoheptan-4-yloxy)ethyl 2-methylprop-2-enoate

2-(2-oxoheptan-4-yloxy)ethyl 2-methylprop-2-enoate (PubChem CID 139935072) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-(2-oxoheptan-4-yloxy)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(2-oxoheptan-4-yloxy)ethyl 2-methylprop-2-enoate
PubChem CID139935072
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-(2-oxoheptan-4-yloxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(CCC)CC(C)=O
InChIInChI=1S/C13H22O4/c1-5-6-12(9-11(4)14)16-7-8-17-13(15)10(2)3/h12H,2,5-9H2,1,3-4H3
InChIKeyBMPWNBWKEILGTO-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxybutoxy)ethyl 2-methylprop-2-enoate
CID 166763428
2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
CID 153485149
2-[2-[2-[3-[2,3-bis[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]propoxy]-2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 123639190
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
[3-ethyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 87650049
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
2-[5-(2-methoxyethoxy)hexan-3-yloxy]ethyl 2-methylprop-2-enoate
CID 23599748
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
azane;propyl 2-methylprop-2-enoate
CID 172812841
2-(2-methylprop-2-enoyloxy)ethyl 2-methylidenebutanoate
CID 87287527
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxoheptan-4-yloxy)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(2-oxoheptan-4-yloxy)ethyl 2-methylprop-2-enoate (CID 139935072) is 2-(2-oxoheptan-4-yloxy)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(2-oxoheptan-4-yloxy)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(2-oxoheptan-4-yloxy)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(CCC)CC(C)=O.
What is the InChIKey of 2-(2-oxoheptan-4-yloxy)ethyl 2-methylprop-2-enoate?
The InChIKey is BMPWNBWKEILGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-6-12(9-11(4)14)16-7-8-17-13(15)10(2)3/h12H,2,5-9H2,1,3-4H3.
What are the key properties of 2-(2-oxoheptan-4-yloxy)ethyl 2-methylprop-2-enoate?
2-(2-oxoheptan-4-yloxy)ethyl 2-methylprop-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxoheptan-4-yloxy)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139935072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).