methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C14H24O3 — CID 174921390

IUPACmethyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESC=CC(=O)OC.CC1(C)[C@@H]2CC[C@]1(C)[C@H](O)C2
InChIInChI=1S/C10H18O.C4H6O2/c1-9(2)7-4-5-10(9,3)8(11)6-7;1-3-4(5)6-2/h7-8,11H,4-6H2,1-3H3;3H,1H2,2H3/t7-,8-,10-;/m1./s1
InChIKeyWDQWBYZZZYKPGQ-IKZMCIITSA-N
MW240.34 g/mol
LogP2.54
Rot. Bonds1

About methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 174921390) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Namemethyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID174921390
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namemethyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESC=CC(=O)OC.CC1(C)[C@@H]2CC[C@]1(C)[C@H](O)C2
InChIInChI=1S/C10H18O.C4H6O2/c1-9(2)7-4-5-10(9,3)8(11)6-7;1-3-4(5)6-2/h7-8,11H,4-6H2,1-3H3;3H,1H2,2H3/t7-,8-,10-;/m1./s1
InChIKeyWDQWBYZZZYKPGQ-IKZMCIITSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

formaldehyde;bis((1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol)
CID 174915941
1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol;urea
CID 170163545
formic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 175147458
hydron;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174883808
silver;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174528917
azane;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174585091
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
phosphoric acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 175476100
N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enamide
CID 3824523
(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 174847929
4-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butyl prop-2-enoate
CID 175415960
oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174877215

Frequently Asked Questions

What is the IUPAC name of methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 174921390) is methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is C=CC(=O)OC.CC1(C)[C@@H]2CC[C@]1(C)[C@H](O)C2.
What is the InChIKey of methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is WDQWBYZZZYKPGQ-IKZMCIITSA-N. The full InChI is InChI=1S/C10H18O.C4H6O2/c1-9(2)7-4-5-10(9,3)8(11)6-7;1-3-4(5)6-2/h7-8,11H,4-6H2,1-3H3;3H,1H2,2H3/t7-,8-,10-;/m1./s1.
What are the key properties of methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 240.34 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 174921390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).