[6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate

C14H22O3 — CID 89234306

IUPAC[6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
SMILESC=CC(=O)OC1CC2CC1C(CCCO)C2C
InChIInChI=1S/C14H22O3/c1-3-14(16)17-13-8-10-7-12(13)11(9(10)2)5-4-6-15/h3,9-13,15H,1,4-8H2,2H3
InChIKeyGOFZUNKLXJSGQF-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.15
Rot. Bonds5

About [6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate

[6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate (PubChem CID 89234306) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is [6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate.

Molecular Properties

Compound Name[6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
PubChem CID89234306
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name[6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
SMILESC=CC(=O)OC1CC2CC1C(CCCO)C2C
InChIInChI=1S/C14H22O3/c1-3-14(16)17-13-8-10-7-12(13)11(9(10)2)5-4-6-15/h3,9-13,15H,1,4-8H2,2H3
InChIKeyGOFZUNKLXJSGQF-UHFFFAOYSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate with MolForge

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Related Compounds

(9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
CID 20727718
[(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 148821501
(12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
CID 59060410
tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 10246191
(5-hydroxy-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 20727695
[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 71004666
(5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate
CID 130312887
methanol;tricyclo[5.2.1.02,6]dec-3-ene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate
CID 157391279
(3-formyloxy-5-methyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 89063658
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) acetate;phosphanide
CID 162013493
[(3S,4R,5S)-6-methyl-4-(2-oxobut-3-enyl)-5-prop-2-enoyloxyoxan-3-yl] prop-2-enoate
CID 146245104
(2,6-dimethylcyclohexyl) prop-2-enoate
CID 67392274

Frequently Asked Questions

What is the IUPAC name of [6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The IUPAC name of [6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate (CID 89234306) is [6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate.
What is the SMILES notation for [6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The canonical SMILES for [6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate is C=CC(=O)OC1CC2CC1C(CCCO)C2C.
What is the InChIKey of [6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
The InChIKey is GOFZUNKLXJSGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-14(16)17-13-8-10-7-12(13)11(9(10)2)5-4-6-15/h3,9-13,15H,1,4-8H2,2H3.
What are the key properties of [6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate?
[6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate has a molecular weight of 238.33 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-hydroxypropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate is sourced from PubChem (CID 89234306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).