2-methoxy-4-prop-2-enylphenol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C20H28O3 — CID 69243608

IUPAC2-methoxy-4-prop-2-enylphenol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESC=CCc1ccc(O)c(OC)c1.CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C10H12O2.C10H16O/c1-3-4-8-5-6-9(11)10(7-8)12-2;1-9(2)7-4-5-10(9,3)8(11)6-7/h3,5-7,11H,1,4H2,2H3;7H,4-6H2,1-3H3
InChIKeyLOBSCZRTUUKECD-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.53
Rot. Bonds3

About 2-methoxy-4-prop-2-enylphenol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

2-methoxy-4-prop-2-enylphenol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 69243608) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2-methoxy-4-prop-2-enylphenol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name2-methoxy-4-prop-2-enylphenol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID69243608
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name2-methoxy-4-prop-2-enylphenol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESC=CCc1ccc(O)c(OC)c1.CC12CCC(CC1=O)C2(C)C
InChIInChI=1S/C10H12O2.C10H16O/c1-3-4-8-5-6-9(11)10(7-8)12-2;1-9(2)7-4-5-10(9,3)8(11)6-7/h3,5-7,11H,1,4H2,2H3;7H,4-6H2,1-3H3
InChIKeyLOBSCZRTUUKECD-UHFFFAOYSA-N
XLogP4.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-prop-2-enylphenol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 2-methoxy-4-prop-2-enylphenol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 69243608) is 2-methoxy-4-prop-2-enylphenol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 2-methoxy-4-prop-2-enylphenol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 2-methoxy-4-prop-2-enylphenol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is C=CCc1ccc(O)c(OC)c1.CC12CCC(CC1=O)C2(C)C.
What is the InChIKey of 2-methoxy-4-prop-2-enylphenol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is LOBSCZRTUUKECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C10H16O/c1-3-4-8-5-6-9(11)10(7-8)12-2;1-9(2)7-4-5-10(9,3)8(11)6-7/h3,5-7,11H,1,4H2,2H3;7H,4-6H2,1-3H3.
What are the key properties of 2-methoxy-4-prop-2-enylphenol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
2-methoxy-4-prop-2-enylphenol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 316.44 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-prop-2-enylphenol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 69243608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).