3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C19H26O3 — CID 67727092

IUPAC3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(C)C(O)C2.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C10H18O.C9H8O2/c1-9(2)7-4-5-10(9,3)8(11)6-7;10-9(11)7-6-8-4-2-1-3-5-8/h7-8,11H,4-6H2,1-3H3;1-7H,(H,10,11)
InChIKeyGCKDYPNYKWHWFI-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.98
Rot. Bonds2

About 3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 67727092) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID67727092
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(C)C(O)C2.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C10H18O.C9H8O2/c1-9(2)7-4-5-10(9,3)8(11)6-7;10-9(11)7-6-8-4-2-1-3-5-8/h7-8,11H,4-6H2,1-3H3;1-7H,(H,10,11)
InChIKeyGCKDYPNYKWHWFI-UHFFFAOYSA-N
XLogP3.98
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
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
formaldehyde;bis((1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol)
CID 174915941
hydron;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174883808
azane;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174585091
2-amino-2-fluoro-3-phenylpropanoic acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 67784339
(Z)-3-phenylprop-2-enoic acid
CID 5372954
phosphoric acid;(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 175476100
oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174877215
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 67727092) is 3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)C2CCC1(C)C(O)C2.O=C(O)C=Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is GCKDYPNYKWHWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C9H8O2/c1-9(2)7-4-5-10(9,3)8(11)6-7;10-9(11)7-6-8-4-2-1-3-5-8/h7-8,11H,4-6H2,1-3H3;1-7H,(H,10,11).
What are the key properties of 3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 302.41 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 67727092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).