1-methyl-2-prop-2-enylbenzene;2-methyl-3-prop-2-enylbicyclo[4.1.0]hepta-2,4-diene

C21H26 — CID 143183933

IUPAC1-methyl-2-prop-2-enylbenzene;2-methyl-3-prop-2-enylbicyclo[4.1.0]hepta-2,4-diene
SMILESC=CCC1=C(C)C2CC2C=C1.C=CCc1ccccc1C
InChIInChI=1S/C11H14.C10H12/c1-3-4-9-5-6-10-7-11(10)8(9)2;1-3-6-10-8-5-4-7-9(10)2/h3,5-6,10-11H,1,4,7H2,2H3;3-5,7-8H,1,6H2,2H3
InChIKeySCTXOHYWKPPGTN-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.81
Rot. Bonds4

About 1-methyl-2-prop-2-enylbenzene;2-methyl-3-prop-2-enylbicyclo[4.1.0]hepta-2,4-diene

1-methyl-2-prop-2-enylbenzene;2-methyl-3-prop-2-enylbicyclo[4.1.0]hepta-2,4-diene (PubChem CID 143183933) has the molecular formula C21H26 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-methyl-2-prop-2-enylbenzene;2-methyl-3-prop-2-enylbicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1-methyl-2-prop-2-enylbenzene;2-methyl-3-prop-2-enylbicyclo[4.1.0]hepta-2,4-diene
PubChem CID143183933
Molecular FormulaC21H26
Molecular Weight278.44 g/mol
Exact Mass278.20
IUPAC Name1-methyl-2-prop-2-enylbenzene;2-methyl-3-prop-2-enylbicyclo[4.1.0]hepta-2,4-diene
SMILESC=CCC1=C(C)C2CC2C=C1.C=CCc1ccccc1C
InChIInChI=1S/C11H14.C10H12/c1-3-4-9-5-6-10-7-11(10)8(9)2;1-3-6-10-8-5-4-7-9(10)2/h3,5-6,10-11H,1,4,7H2,2H3;3-5,7-8H,1,6H2,2H3
InChIKeySCTXOHYWKPPGTN-UHFFFAOYSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-prop-2-enylbenzene;sulfane
CID 174918280
methane;1-methyl-2-prop-2-enylbenzene
CID 174365033
1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride
CID 175387525
ethane;4-[2-(2-methylphenyl)prop-2-enyl]-1a,7b-dihydro-1H-cyclopropa[a]naphthalene
CID 143923022
1-methyl-2,3-bis(2-prop-2-enylphenyl)benzene
CID 173365962
1-butyl-2-prop-2-enylbenzene
CID 18786435
CID 163304110
CID 163304110
3-(2-methylphenyl)prop-1-en-1-one
CID 91043821
1-prop-2-enyl-2-propylbenzene
CID 12585186
[(3R,5S)-5-ethenyl-3-[(2-methylphenyl)methyl]oxolan-3-yl]methanol
CID 16720298
2-butyl-1-methyl-3-prop-2-enylbenzene
CID 173148760
2-methoxy-1-methyl-3-prop-2-enylbenzene;propane
CID 143927425

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-prop-2-enylbenzene;2-methyl-3-prop-2-enylbicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1-methyl-2-prop-2-enylbenzene;2-methyl-3-prop-2-enylbicyclo[4.1.0]hepta-2,4-diene (CID 143183933) is 1-methyl-2-prop-2-enylbenzene;2-methyl-3-prop-2-enylbicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1-methyl-2-prop-2-enylbenzene;2-methyl-3-prop-2-enylbicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1-methyl-2-prop-2-enylbenzene;2-methyl-3-prop-2-enylbicyclo[4.1.0]hepta-2,4-diene is C=CCC1=C(C)C2CC2C=C1.C=CCc1ccccc1C.
What is the InChIKey of 1-methyl-2-prop-2-enylbenzene;2-methyl-3-prop-2-enylbicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is SCTXOHYWKPPGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14.C10H12/c1-3-4-9-5-6-10-7-11(10)8(9)2;1-3-6-10-8-5-4-7-9(10)2/h3,5-6,10-11H,1,4,7H2,2H3;3-5,7-8H,1,6H2,2H3.
What are the key properties of 1-methyl-2-prop-2-enylbenzene;2-methyl-3-prop-2-enylbicyclo[4.1.0]hepta-2,4-diene?
1-methyl-2-prop-2-enylbenzene;2-methyl-3-prop-2-enylbicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 278.44 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-prop-2-enylbenzene;2-methyl-3-prop-2-enylbicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 143183933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).