3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate

C13H22O3 — CID 142694649

IUPAC3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC1(CCC)COC1
InChIInChI=1S/C13H22O3/c1-4-6-13(9-15-10-13)7-5-8-16-12(14)11(2)3/h2,4-10H2,1,3H3
InChIKeyPZPJFGLNRKODCQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds7

About 3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate

3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate (PubChem CID 142694649) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate
PubChem CID142694649
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC1(CCC)COC1
InChIInChI=1S/C13H22O3/c1-4-6-13(9-15-10-13)7-5-8-16-12(14)11(2)3/h2,4-10H2,1,3H3
InChIKeyPZPJFGLNRKODCQ-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
methane;nonyl 2-methylprop-2-enoate
CID 174847930
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000

Frequently Asked Questions

What is the IUPAC name of 3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate?
The IUPAC name of 3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate (CID 142694649) is 3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC1(CCC)COC1.
What is the InChIKey of 3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate?
The InChIKey is PZPJFGLNRKODCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-6-13(9-15-10-13)7-5-8-16-12(14)11(2)3/h2,4-10H2,1,3H3.
What are the key properties of 3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate?
3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propyloxetan-3-yl)propyl 2-methylprop-2-enoate is sourced from PubChem (CID 142694649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).