methyl 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate

C14H22O3 — CID 141028146

IUPACmethyl 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C14H22O3/c1-9(11(15)17-5)14(16)8-10-6-7-13(14,4)12(10,2)3/h10,16H,1,6-8H2,2-5H3/t10-,13-,14+/m1/s1
InChIKeyXDOCSSQQDOZRRF-HONMWMINSA-N
MW238.33 g/mol
LogP2.29
Rot. Bonds2

About methyl 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate

methyl 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate (PubChem CID 141028146) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate
PubChem CID141028146
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C14H22O3/c1-9(11(15)17-5)14(16)8-10-6-7-13(14,4)12(10,2)3/h10,16H,1,6-8H2,2-5H3/t10-,13-,14+/m1/s1
InChIKeyXDOCSSQQDOZRRF-HONMWMINSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate with MolForge

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Related Compounds

Ethyl [(1s,2s,4r)-2-hydroxy-7,7-dimethyl-1-vinylbicyclo[2.2.1]hept-2-yl]acetate
CID 15479313
(1s,2s,4r)-2-Carboxymethyl-2-hydroxy-7,7-dimethyl-1-vinylbicyclo[2.2.1]heptane
CID 15479314
2-(2-Methylprop-2-enoyloxy)tricyclo[5.2.1.02,6]decane-1-carboxylic acid
CID 69449856
2-Methylidene-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentanoic acid
CID 69888617
2-[(2-Hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)methyl]prop-2-enoic acid
CID 69965236
(3R)-3-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)-5-prop-1-en-2-ylbicyclo[2.2.1]heptane-1-carboxylic acid
CID 130312777
2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
CID 140986141
[2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetyl] 2-methylprop-2-enoate
CID 141014817
2-[[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
CID 141015451
3-(2-Hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2,5-dione
CID 141244011
2-[4-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexyl]prop-2-enoic acid
CID 141318491
2-(2-Hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
CID 141734827

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate?
The IUPAC name of methyl 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate (CID 141028146) is methyl 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate is C=C(C(=O)OC)[C@@]1(O)C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of methyl 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate?
The InChIKey is XDOCSSQQDOZRRF-HONMWMINSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(11(15)17-5)14(16)8-10-6-7-13(14,4)12(10,2)3/h10,16H,1,6-8H2,2-5H3/t10-,13-,14+/m1/s1.
What are the key properties of methyl 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate?
methyl 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate has a molecular weight of 238.33 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate is sourced from PubChem (CID 141028146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).