2-hept-3-en-3-yl-4,4,6-trimethyl-1,3-dioxane

C14H26O2 — CID 4671499

IUPAC2-hept-3-en-3-yl-4,4,6-trimethyl-1,3-dioxane
SMILESCCCC=C(CC)C1OC(C)CC(C)(C)O1
InChIInChI=1S/C14H26O2/c1-6-8-9-12(7-2)13-15-11(3)10-14(4,5)16-13/h9,11,13H,6-8,10H2,1-5H3
InChIKeyONGMWOJWSRRNGS-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.05
Rot. Bonds4

About 2-hept-3-en-3-yl-4,4,6-trimethyl-1,3-dioxane

2-hept-3-en-3-yl-4,4,6-trimethyl-1,3-dioxane (PubChem CID 4671499) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2-hept-3-en-3-yl-4,4,6-trimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-hept-3-en-3-yl-4,4,6-trimethyl-1,3-dioxane
PubChem CID4671499
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2-hept-3-en-3-yl-4,4,6-trimethyl-1,3-dioxane
SMILESCCCC=C(CC)C1OC(C)CC(C)(C)O1
InChIInChI=1S/C14H26O2/c1-6-8-9-12(7-2)13-15-11(3)10-14(4,5)16-13/h9,11,13H,6-8,10H2,1-5H3
InChIKeyONGMWOJWSRRNGS-UHFFFAOYSA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.05
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 2-hept-3-en-3-yl-4,4,6-trimethyl-1,3-dioxane?
The IUPAC name of 2-hept-3-en-3-yl-4,4,6-trimethyl-1,3-dioxane (CID 4671499) is 2-hept-3-en-3-yl-4,4,6-trimethyl-1,3-dioxane.
What is the SMILES notation for 2-hept-3-en-3-yl-4,4,6-trimethyl-1,3-dioxane?
The canonical SMILES for 2-hept-3-en-3-yl-4,4,6-trimethyl-1,3-dioxane is CCCC=C(CC)C1OC(C)CC(C)(C)O1.
What is the InChIKey of 2-hept-3-en-3-yl-4,4,6-trimethyl-1,3-dioxane?
The InChIKey is ONGMWOJWSRRNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-8-9-12(7-2)13-15-11(3)10-14(4,5)16-13/h9,11,13H,6-8,10H2,1-5H3.
What are the key properties of 2-hept-3-en-3-yl-4,4,6-trimethyl-1,3-dioxane?
2-hept-3-en-3-yl-4,4,6-trimethyl-1,3-dioxane has a molecular weight of 226.36 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-3-en-3-yl-4,4,6-trimethyl-1,3-dioxane is sourced from PubChem (CID 4671499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).