4-ethyl-2-propan-2-yl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine

C13H22O2 — CID 123655290

IUPAC4-ethyl-2-propan-2-yl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine
SMILESCCC1OC(C(C)C)OC2C=CCCC21
InChIInChI=1S/C13H22O2/c1-4-11-10-7-5-6-8-12(10)15-13(14-11)9(2)3/h6,8-13H,4-5,7H2,1-3H3
InChIKeyLNMPWGUKIYORIS-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.13
Rot. Bonds2

About 4-ethyl-2-propan-2-yl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine

4-ethyl-2-propan-2-yl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine (PubChem CID 123655290) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-ethyl-2-propan-2-yl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name4-ethyl-2-propan-2-yl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine
PubChem CID123655290
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-ethyl-2-propan-2-yl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine
SMILESCCC1OC(C(C)C)OC2C=CCCC21
InChIInChI=1S/C13H22O2/c1-4-11-10-7-5-6-8-12(10)15-13(14-11)9(2)3/h6,8-13H,4-5,7H2,1-3H3
InChIKeyLNMPWGUKIYORIS-UHFFFAOYSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Cyclohex-3-en-1-yl)-4,4,6-trimethyl-1,3-dioxane
CID 242720
5-Ethyl-2-prop-1-enyl-4-propyl-1,3-dioxane
CID 221667
4,4,6-Trimethyl-2-(6-methylcyclohex-3-en-1-yl)-1,3-dioxane
CID 230200
3,3,4,11-Tetramethyl-8-prop-1-en-2-yl-1,5-dioxaspiro[5.5]undec-10-ene
CID 403153
(E)-3-[(4S,5S,6S)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]prop-2-en-1-ol
CID 44604557
2-Cyclohex-3-en-1-yl-5-methylidene-1,3-dioxane
CID 134937770
(4R,6R)-4,6-dimethyl-2-(3-methylcyclohex-3-en-1-yl)-1,3-dioxane
CID 134980312
(4R,6R)-4,6-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxane
CID 134992315
lithium (2S,3S,6R)-2-[(2S)-butan-2-yl]-6-methoxy-3-methyl-3,6-dihydro-2H-pyran
CID 135037587
(4S,5R,6S)-2,2,4,5-tetramethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxane
CID 135040153
(4R,5S)-2,2,4,5-tetramethyl-6-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-1,3-dioxane
CID 135040186
5-Ethyl-2-(6-methylcyclohex-3-en-1-yl)-4-propyl-1,3-dioxane
CID 230520

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-propan-2-yl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine?
The IUPAC name of 4-ethyl-2-propan-2-yl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine (CID 123655290) is 4-ethyl-2-propan-2-yl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine.
What is the SMILES notation for 4-ethyl-2-propan-2-yl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine?
The canonical SMILES for 4-ethyl-2-propan-2-yl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine is CCC1OC(C(C)C)OC2C=CCCC21.
What is the InChIKey of 4-ethyl-2-propan-2-yl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine?
The InChIKey is LNMPWGUKIYORIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-11-10-7-5-6-8-12(10)15-13(14-11)9(2)3/h6,8-13H,4-5,7H2,1-3H3.
What are the key properties of 4-ethyl-2-propan-2-yl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine?
4-ethyl-2-propan-2-yl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine has a molecular weight of 210.32 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-propan-2-yl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine is sourced from PubChem (CID 123655290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).