4-methyl-2-prop-1-enyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine

C12H18O2 — CID 66916438

IUPAC4-methyl-2-prop-1-enyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine
SMILESCC=CC1OC2=CCCCC2C(C)O1
InChIInChI=1S/C12H18O2/c1-3-6-12-13-9(2)10-7-4-5-8-11(10)14-12/h3,6,8-10,12H,4-5,7H2,1-2H3
InChIKeyAYNBDRSQVMUVQJ-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.01
Rot. Bonds1

About 4-methyl-2-prop-1-enyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine

4-methyl-2-prop-1-enyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine (PubChem CID 66916438) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-methyl-2-prop-1-enyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name4-methyl-2-prop-1-enyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine
PubChem CID66916438
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-methyl-2-prop-1-enyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine
SMILESCC=CC1OC2=CCCCC2C(C)O1
InChIInChI=1S/C12H18O2/c1-3-6-12-13-9(2)10-7-4-5-8-11(10)14-12/h3,6,8-10,12H,4-5,7H2,1-2H3
InChIKeyAYNBDRSQVMUVQJ-UHFFFAOYSA-N
XLogP3.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methyl-2-prop-1-enyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine?
The IUPAC name of 4-methyl-2-prop-1-enyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine (CID 66916438) is 4-methyl-2-prop-1-enyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine.
What is the SMILES notation for 4-methyl-2-prop-1-enyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine?
The canonical SMILES for 4-methyl-2-prop-1-enyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine is CC=CC1OC2=CCCCC2C(C)O1.
What is the InChIKey of 4-methyl-2-prop-1-enyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine?
The InChIKey is AYNBDRSQVMUVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-6-12-13-9(2)10-7-4-5-8-11(10)14-12/h3,6,8-10,12H,4-5,7H2,1-2H3.
What are the key properties of 4-methyl-2-prop-1-enyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine?
4-methyl-2-prop-1-enyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine has a molecular weight of 194.27 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-prop-1-enyl-4a,5,6,7-tetrahydro-4H-1,3-benzodioxine is sourced from PubChem (CID 66916438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).