1-ethenyl-1-ethyl-4-methyl-3,4-dihydroisochromene

C14H18O — CID 143948279

IUPAC1-ethenyl-1-ethyl-4-methyl-3,4-dihydroisochromene
SMILESC=CC1(CC)OCC(C)c2ccccc21
InChIInChI=1S/C14H18O/c1-4-14(5-2)13-9-7-6-8-12(13)11(3)10-15-14/h4,6-9,11H,1,5,10H2,2-3H3
InChIKeyIUSYFCBSDRQYNR-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.61
Rot. Bonds2

About 1-ethenyl-1-ethyl-4-methyl-3,4-dihydroisochromene

1-ethenyl-1-ethyl-4-methyl-3,4-dihydroisochromene (PubChem CID 143948279) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 1-ethenyl-1-ethyl-4-methyl-3,4-dihydroisochromene.

Molecular Properties

Compound Name1-ethenyl-1-ethyl-4-methyl-3,4-dihydroisochromene
PubChem CID143948279
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name1-ethenyl-1-ethyl-4-methyl-3,4-dihydroisochromene
SMILESC=CC1(CC)OCC(C)c2ccccc21
InChIInChI=1S/C14H18O/c1-4-14(5-2)13-9-7-6-8-12(13)11(3)10-15-14/h4,6-9,11H,1,5,10H2,2-3H3
InChIKeyIUSYFCBSDRQYNR-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethenyl-1-ethyl-4-methyl-3,4-dihydroisochromene?
The IUPAC name of 1-ethenyl-1-ethyl-4-methyl-3,4-dihydroisochromene (CID 143948279) is 1-ethenyl-1-ethyl-4-methyl-3,4-dihydroisochromene.
What is the SMILES notation for 1-ethenyl-1-ethyl-4-methyl-3,4-dihydroisochromene?
The canonical SMILES for 1-ethenyl-1-ethyl-4-methyl-3,4-dihydroisochromene is C=CC1(CC)OCC(C)c2ccccc21.
What is the InChIKey of 1-ethenyl-1-ethyl-4-methyl-3,4-dihydroisochromene?
The InChIKey is IUSYFCBSDRQYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-4-14(5-2)13-9-7-6-8-12(13)11(3)10-15-14/h4,6-9,11H,1,5,10H2,2-3H3.
What are the key properties of 1-ethenyl-1-ethyl-4-methyl-3,4-dihydroisochromene?
1-ethenyl-1-ethyl-4-methyl-3,4-dihydroisochromene has a molecular weight of 202.30 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-1-ethyl-4-methyl-3,4-dihydroisochromene is sourced from PubChem (CID 143948279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).