1-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene

C17H20 — CID 145050039

IUPAC1-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene
SMILESC=C(C)C1(C)C=CC(c2cccc(C)c2)=CC1
InChIInChI=1S/C17H20/c1-13(2)17(4)10-8-15(9-11-17)16-7-5-6-14(3)12-16/h5-10,12H,1,11H2,2-4H3
InChIKeyVHUKUCVGAKITJP-UHFFFAOYSA-N
MW224.35 g/mol
LogP4.92
Rot. Bonds2

About 1-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene

1-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene (PubChem CID 145050039) has the molecular formula C17H20 and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene.

Molecular Properties

Compound Name1-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene
PubChem CID145050039
Molecular FormulaC17H20
Molecular Weight224.35 g/mol
Exact Mass224.16
IUPAC Name1-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene
SMILESC=C(C)C1(C)C=CC(c2cccc(C)c2)=CC1
InChIInChI=1S/C17H20/c1-13(2)17(4)10-8-15(9-11-17)16-7-5-6-14(3)12-16/h5-10,12H,1,11H2,2-4H3
InChIKeyVHUKUCVGAKITJP-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene?
The IUPAC name of 1-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene (CID 145050039) is 1-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene.
What is the SMILES notation for 1-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene?
The canonical SMILES for 1-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene is C=C(C)C1(C)C=CC(c2cccc(C)c2)=CC1.
What is the InChIKey of 1-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene?
The InChIKey is VHUKUCVGAKITJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20/c1-13(2)17(4)10-8-15(9-11-17)16-7-5-6-14(3)12-16/h5-10,12H,1,11H2,2-4H3.
What are the key properties of 1-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene?
1-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene has a molecular weight of 224.35 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methyl-4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)benzene is sourced from PubChem (CID 145050039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).