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

C14H22O2 — CID 66916573

IUPAC4,6,6-trimethyl-2-prop-1-enyl-4,4a,5,7-tetrahydro-1,3-benzodioxine
SMILESCC=CC1OC2=CCC(C)(C)CC2C(C)O1
InChIInChI=1S/C14H22O2/c1-5-6-13-15-10(2)11-9-14(3,4)8-7-12(11)16-13/h5-7,10-11,13H,8-9H2,1-4H3
InChIKeyBBOPQYQTBSRENG-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.64
Rot. Bonds1

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

4,6,6-trimethyl-2-prop-1-enyl-4,4a,5,7-tetrahydro-1,3-benzodioxine (PubChem CID 66916573) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4,6,6-trimethyl-2-prop-1-enyl-4,4a,5,7-tetrahydro-1,3-benzodioxine.

Molecular Properties

Compound Name4,6,6-trimethyl-2-prop-1-enyl-4,4a,5,7-tetrahydro-1,3-benzodioxine
PubChem CID66916573
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name4,6,6-trimethyl-2-prop-1-enyl-4,4a,5,7-tetrahydro-1,3-benzodioxine
SMILESCC=CC1OC2=CCC(C)(C)CC2C(C)O1
InChIInChI=1S/C14H22O2/c1-5-6-13-15-10(2)11-9-14(3,4)8-7-12(11)16-13/h5-7,10-11,13H,8-9H2,1-4H3
InChIKeyBBOPQYQTBSRENG-UHFFFAOYSA-N
XLogP3.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.64
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 4,6,6-trimethyl-2-prop-1-enyl-4,4a,5,7-tetrahydro-1,3-benzodioxine?
The IUPAC name of 4,6,6-trimethyl-2-prop-1-enyl-4,4a,5,7-tetrahydro-1,3-benzodioxine (CID 66916573) is 4,6,6-trimethyl-2-prop-1-enyl-4,4a,5,7-tetrahydro-1,3-benzodioxine.
What is the SMILES notation for 4,6,6-trimethyl-2-prop-1-enyl-4,4a,5,7-tetrahydro-1,3-benzodioxine?
The canonical SMILES for 4,6,6-trimethyl-2-prop-1-enyl-4,4a,5,7-tetrahydro-1,3-benzodioxine is CC=CC1OC2=CCC(C)(C)CC2C(C)O1.
What is the InChIKey of 4,6,6-trimethyl-2-prop-1-enyl-4,4a,5,7-tetrahydro-1,3-benzodioxine?
The InChIKey is BBOPQYQTBSRENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-6-13-15-10(2)11-9-14(3,4)8-7-12(11)16-13/h5-7,10-11,13H,8-9H2,1-4H3.
What are the key properties of 4,6,6-trimethyl-2-prop-1-enyl-4,4a,5,7-tetrahydro-1,3-benzodioxine?
4,6,6-trimethyl-2-prop-1-enyl-4,4a,5,7-tetrahydro-1,3-benzodioxine has a molecular weight of 222.33 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-2-prop-1-enyl-4,4a,5,7-tetrahydro-1,3-benzodioxine is sourced from PubChem (CID 66916573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).