2-(2-methylhept-6-enyl)-1,4-dioxane

C12H22O2 — CID 174601144

IUPAC2-(2-methylhept-6-enyl)-1,4-dioxane
SMILESC=CCCCC(C)CC1COCCO1
InChIInChI=1S/C12H22O2/c1-3-4-5-6-11(2)9-12-10-13-7-8-14-12/h3,11-12H,1,4-10H2,2H3
InChIKeyCBRJVFDZEGJGKC-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.78
Rot. Bonds6

About 2-(2-methylhept-6-enyl)-1,4-dioxane

2-(2-methylhept-6-enyl)-1,4-dioxane (PubChem CID 174601144) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-(2-methylhept-6-enyl)-1,4-dioxane.

Molecular Properties

Compound Name2-(2-methylhept-6-enyl)-1,4-dioxane
PubChem CID174601144
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-(2-methylhept-6-enyl)-1,4-dioxane
SMILESC=CCCCC(C)CC1COCCO1
InChIInChI=1S/C12H22O2/c1-3-4-5-6-11(2)9-12-10-13-7-8-14-12/h3,11-12H,1,4-10H2,2H3
InChIKeyCBRJVFDZEGJGKC-UHFFFAOYSA-N
XLogP2.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylhept-6-enyl)-1,4-dioxane?
The IUPAC name of 2-(2-methylhept-6-enyl)-1,4-dioxane (CID 174601144) is 2-(2-methylhept-6-enyl)-1,4-dioxane.
What is the SMILES notation for 2-(2-methylhept-6-enyl)-1,4-dioxane?
The canonical SMILES for 2-(2-methylhept-6-enyl)-1,4-dioxane is C=CCCCC(C)CC1COCCO1.
What is the InChIKey of 2-(2-methylhept-6-enyl)-1,4-dioxane?
The InChIKey is CBRJVFDZEGJGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-4-5-6-11(2)9-12-10-13-7-8-14-12/h3,11-12H,1,4-10H2,2H3.
What are the key properties of 2-(2-methylhept-6-enyl)-1,4-dioxane?
2-(2-methylhept-6-enyl)-1,4-dioxane has a molecular weight of 198.31 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylhept-6-enyl)-1,4-dioxane is sourced from PubChem (CID 174601144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).