2-tert-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole

C17H28O2 — CID 54008400

IUPAC2-tert-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole
SMILESCC(C)(C)C1OC2CCC=CCCC=CCCC2O1
InChIInChI=1S/C17H28O2/c1-17(2,3)16-18-14-12-10-8-6-4-5-7-9-11-13-15(14)19-16/h6-9,14-16H,4-5,10-13H2,1-3H3
InChIKeyKQNUNGNIOIFENO-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.61
Rot. Bonds

About 2-tert-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole

2-tert-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole (PubChem CID 54008400) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-tert-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole.

Molecular Properties

Compound Name2-tert-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole
PubChem CID54008400
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2-tert-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole
SMILESCC(C)(C)C1OC2CCC=CCCC=CCCC2O1
InChIInChI=1S/C17H28O2/c1-17(2,3)16-18-14-12-10-8-6-4-5-7-9-11-13-15(14)19-16/h6-9,14-16H,4-5,10-13H2,1-3H3
InChIKeyKQNUNGNIOIFENO-UHFFFAOYSA-N
XLogP4.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.61
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-tert-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole?
The IUPAC name of 2-tert-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole (CID 54008400) is 2-tert-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole.
What is the SMILES notation for 2-tert-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole?
The canonical SMILES for 2-tert-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole is CC(C)(C)C1OC2CCC=CCCC=CCCC2O1.
What is the InChIKey of 2-tert-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole?
The InChIKey is KQNUNGNIOIFENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-17(2,3)16-18-14-12-10-8-6-4-5-7-9-11-13-15(14)19-16/h6-9,14-16H,4-5,10-13H2,1-3H3.
What are the key properties of 2-tert-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole?
2-tert-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole has a molecular weight of 264.41 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole is sourced from PubChem (CID 54008400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).