4-methyl-2-pentyl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine

C14H24O2 — CID 123725404

IUPAC4-methyl-2-pentyl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine
SMILESCCCCCC1OC(C)C2CCC=CC2O1
InChIInChI=1S/C14H24O2/c1-3-4-5-10-14-15-11(2)12-8-6-7-9-13(12)16-14/h7,9,11-14H,3-6,8,10H2,1-2H3
InChIKeyGJXSXHBACBGQJK-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.66
Rot. Bonds4

About 4-methyl-2-pentyl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine

4-methyl-2-pentyl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine (PubChem CID 123725404) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 4-methyl-2-pentyl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name4-methyl-2-pentyl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine
PubChem CID123725404
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name4-methyl-2-pentyl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine
SMILESCCCCCC1OC(C)C2CCC=CC2O1
InChIInChI=1S/C14H24O2/c1-3-4-5-10-14-15-11(2)12-8-6-7-9-13(12)16-14/h7,9,11-14H,3-6,8,10H2,1-2H3
InChIKeyGJXSXHBACBGQJK-UHFFFAOYSA-N
XLogP3.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-Dimethyl-5-heptenyl)-4-methyl-1,3-dioxane
CID 228644
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
(4R,5S,6R)-5-methyl-6-[(E)-prop-1-enyl]oxane-2,4-diol
CID 11229058
(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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-pentyl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine?
The IUPAC name of 4-methyl-2-pentyl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine (CID 123725404) is 4-methyl-2-pentyl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine.
What is the SMILES notation for 4-methyl-2-pentyl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine?
The canonical SMILES for 4-methyl-2-pentyl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine is CCCCCC1OC(C)C2CCC=CC2O1.
What is the InChIKey of 4-methyl-2-pentyl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine?
The InChIKey is GJXSXHBACBGQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-4-5-10-14-15-11(2)12-8-6-7-9-13(12)16-14/h7,9,11-14H,3-6,8,10H2,1-2H3.
What are the key properties of 4-methyl-2-pentyl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine?
4-methyl-2-pentyl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine has a molecular weight of 224.34 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pentyl-4a,5,6,8a-tetrahydro-4H-1,3-benzodioxine is sourced from PubChem (CID 123725404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).