1-methoxy-4-prop-1-enylbenzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

C30H40O3 — CID 78421491

IUPAC1-methoxy-4-prop-1-enylbenzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
SMILESC=CCc1ccc(OC)cc1.CC12CCC(C1)C(C)(C)C2=O.CC=Cc1ccc(OC)cc1
InChIInChI=1S/C10H16O.2C10H12O/c1-9(2)7-4-5-10(3,6-7)8(9)11;2*1-3-4-9-5-7-10(11-2)8-6-9/h7H,4-6H2,1-3H3;3-8H,1-2H3;3,5-8H,1,4H2,2H3
InChIKeyOBHSPPLZGYJDIK-UHFFFAOYSA-N
MW448.65 g/mol
LogP7.55
Rot. Bonds5

About 1-methoxy-4-prop-1-enylbenzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

1-methoxy-4-prop-1-enylbenzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 78421491) has the molecular formula C30H40O3 and a molecular weight of 448.65 g/mol. Its IUPAC name is 1-methoxy-4-prop-1-enylbenzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-methoxy-4-prop-1-enylbenzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID78421491
Molecular FormulaC30H40O3
Molecular Weight448.65 g/mol
Exact Mass448.30
IUPAC Name1-methoxy-4-prop-1-enylbenzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
SMILESC=CCc1ccc(OC)cc1.CC12CCC(C1)C(C)(C)C2=O.CC=Cc1ccc(OC)cc1
InChIInChI=1S/C10H16O.2C10H12O/c1-9(2)7-4-5-10(3,6-7)8(9)11;2*1-3-4-9-5-7-10(11-2)8-6-9/h7H,4-6H2,1-3H3;3-8H,1-2H3;3,5-8H,1,4H2,2H3
InChIKeyOBHSPPLZGYJDIK-UHFFFAOYSA-N
XLogP7.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 57.55
H-Bond Donors ≤ 50
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 1-methoxy-4-prop-1-enylbenzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-methoxy-4-prop-1-enylbenzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one (CID 78421491) is 1-methoxy-4-prop-1-enylbenzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-methoxy-4-prop-1-enylbenzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-methoxy-4-prop-1-enylbenzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one is C=CCc1ccc(OC)cc1.CC12CCC(C1)C(C)(C)C2=O.CC=Cc1ccc(OC)cc1.
What is the InChIKey of 1-methoxy-4-prop-1-enylbenzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is OBHSPPLZGYJDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.2C10H12O/c1-9(2)7-4-5-10(3,6-7)8(9)11;2*1-3-4-9-5-7-10(11-2)8-6-9/h7H,4-6H2,1-3H3;3-8H,1-2H3;3,5-8H,1,4H2,2H3.
What are the key properties of 1-methoxy-4-prop-1-enylbenzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one?
1-methoxy-4-prop-1-enylbenzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 448.65 g/mol, XLogP of 7.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-prop-1-enylbenzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 78421491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).