3-(4,4-diethoxy-2-methyloxan-2-yl)propyl 2-methylprop-2-enoate

C17H30O5 — CID 150095728

IUPAC3-(4,4-diethoxy-2-methyloxan-2-yl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC1(C)CC(OCC)(OCC)CCO1
InChIInChI=1S/C17H30O5/c1-6-20-17(21-7-2)10-12-22-16(5,13-17)9-8-11-19-15(18)14(3)4/h3,6-13H2,1-2,4-5H3
InChIKeyDUEIWWBACPYSBY-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.22
Rot. Bonds9

About 3-(4,4-diethoxy-2-methyloxan-2-yl)propyl 2-methylprop-2-enoate

3-(4,4-diethoxy-2-methyloxan-2-yl)propyl 2-methylprop-2-enoate (PubChem CID 150095728) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 3-(4,4-diethoxy-2-methyloxan-2-yl)propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(4,4-diethoxy-2-methyloxan-2-yl)propyl 2-methylprop-2-enoate
PubChem CID150095728
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name3-(4,4-diethoxy-2-methyloxan-2-yl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC1(C)CC(OCC)(OCC)CCO1
InChIInChI=1S/C17H30O5/c1-6-20-17(21-7-2)10-12-22-16(5,13-17)9-8-11-19-15(18)14(3)4/h3,6-13H2,1-2,4-5H3
InChIKeyDUEIWWBACPYSBY-UHFFFAOYSA-N
XLogP3.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]oxetan-2-yl]ethyl 2-methylprop-2-enoate
CID 151986382
3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate
CID 142694649
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
5,7-dimethyl-2,2-bis[3-(2-methylprop-2-enoyloxy)propyl]adamantane-1,3-dicarboxylic acid
CID 18757371
oxolane;propyl 2-methylprop-2-enoate
CID 175153553
butyl 2-methylprop-2-enoate;methane
CID 159646333
3-sulfanylpropyl 2-methylprop-2-enoate
CID 10034892
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
3-(2-methylprop-2-enoyloxy)propyl 4-pentylbicyclo[2.2.2]octane-1-carboxylate
CID 25033210
3-(2,2,3,6,6-pentamethyloxadisilinan-3-yl)propyl 2-methylprop-2-enoate
CID 70232650

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-diethoxy-2-methyloxan-2-yl)propyl 2-methylprop-2-enoate?
The IUPAC name of 3-(4,4-diethoxy-2-methyloxan-2-yl)propyl 2-methylprop-2-enoate (CID 150095728) is 3-(4,4-diethoxy-2-methyloxan-2-yl)propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(4,4-diethoxy-2-methyloxan-2-yl)propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-(4,4-diethoxy-2-methyloxan-2-yl)propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC1(C)CC(OCC)(OCC)CCO1.
What is the InChIKey of 3-(4,4-diethoxy-2-methyloxan-2-yl)propyl 2-methylprop-2-enoate?
The InChIKey is DUEIWWBACPYSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-6-20-17(21-7-2)10-12-22-16(5,13-17)9-8-11-19-15(18)14(3)4/h3,6-13H2,1-2,4-5H3.
What are the key properties of 3-(4,4-diethoxy-2-methyloxan-2-yl)propyl 2-methylprop-2-enoate?
3-(4,4-diethoxy-2-methyloxan-2-yl)propyl 2-methylprop-2-enoate has a molecular weight of 314.42 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-diethoxy-2-methyloxan-2-yl)propyl 2-methylprop-2-enoate is sourced from PubChem (CID 150095728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).