2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate

C14H22O4 — CID 58734462

IUPAC2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C1CC2(CO)CCC1O2
InChIInChI=1S/C14H22O4/c1-9(2)12(16)18-13(3,4)10-7-14(8-15)6-5-11(10)17-14/h10-11,15H,1,5-8H2,2-4H3
InChIKeyRSBVQRHXHXQVHT-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.81
Rot. Bonds4

About 2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate

2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate (PubChem CID 58734462) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate
PubChem CID58734462
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C1CC2(CO)CCC1O2
InChIInChI=1S/C14H22O4/c1-9(2)12(16)18-13(3,4)10-7-14(8-15)6-5-11(10)17-14/h10-11,15H,1,5-8H2,2-4H3
InChIKeyRSBVQRHXHXQVHT-UHFFFAOYSA-N
XLogP1.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-difluorocyclopentyl)propan-2-yl 2-methylprop-2-enoate
CID 155355016
3-(4-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)pentan-3-yl 2-methylprop-2-enoate;2-(4-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)propan-2-yl 2-methylprop-2-enoate;2-[1-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate;3-[1-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-yl 2-methylprop-2-enoate;2-[1-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] prop-2-enoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2-methylprop-2-enoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] prop-2-enoate;3-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-3-yl 2-methylprop-2-enoate
CID 159055335
2-[1-(acetyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate;[1-(4-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2-methylprop-2-enoate;3-(4-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)pentan-3-yl 2-methylprop-2-enoate;bis(2-(4-ethyl-7-oxabicyclo[2.2.1]heptan-2-yl)propan-2-yl 2-methylprop-2-enoate);2-[1-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate;2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate;[1-[1-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclopentyl] 2-methylprop-2-enoate;3-[1-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pentan-3-yl 2-methylprop-2-enoate;2-[1-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylprop-2-enoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] prop-2-enoate
CID 162215512
2-cyclopentylpropan-2-yl 2-methylprop-2-enoate
CID 59130085
[4-(1-adamantyl)-2-methylbutan-2-yl] 2-methylprop-2-enoate
CID 139934567
[1-[4-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclohexyl] 2-methylprop-2-enoate
CID 58734480
2-cycloheptylpropan-2-yl 2-methylprop-2-enoate
CID 139975270
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
2-(1,4-dioxaspiro[4.7]dodecan-3-yl)propan-2-yl 2-methylprop-2-enoate
CID 167189874
2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl 2-methylprop-2-enoate
CID 22898239
2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate
CID 163899012
(3-propyl-7-oxabicyclo[4.1.0]heptan-3-yl) 2-methylprop-2-enoate
CID 139845851

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate (CID 58734462) is 2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)C1CC2(CO)CCC1O2.
What is the InChIKey of 2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate?
The InChIKey is RSBVQRHXHXQVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-9(2)12(16)18-13(3,4)10-7-14(8-15)6-5-11(10)17-14/h10-11,15H,1,5-8H2,2-4H3.
What are the key properties of 2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate?
2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 58734462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).