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

C16H26O2 — CID 54568910

IUPAC2-propan-2-yl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole
SMILESCC(C)C1OC2CCC=CCCC=CCCC2O1
InChIInChI=1S/C16H26O2/c1-13(2)16-17-14-11-9-7-5-3-4-6-8-10-12-15(14)18-16/h5-8,13-16H,3-4,9-12H2,1-2H3
InChIKeyZVVMQYZDELXNNE-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.22
Rot. Bonds1

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

2-propan-2-yl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole (PubChem CID 54568910) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-propan-2-yl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole.

Molecular Properties

Compound Name2-propan-2-yl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole
PubChem CID54568910
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-propan-2-yl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole
SMILESCC(C)C1OC2CCC=CCCC=CCCC2O1
InChIInChI=1S/C16H26O2/c1-13(2)16-17-14-11-9-7-5-3-4-6-8-10-12-15(14)18-16/h5-8,13-16H,3-4,9-12H2,1-2H3
InChIKeyZVVMQYZDELXNNE-UHFFFAOYSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.22
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-propan-2-yl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole?
The IUPAC name of 2-propan-2-yl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole (CID 54568910) is 2-propan-2-yl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole.
What is the SMILES notation for 2-propan-2-yl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole?
The canonical SMILES for 2-propan-2-yl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole is CC(C)C1OC2CCC=CCCC=CCCC2O1.
What is the InChIKey of 2-propan-2-yl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole?
The InChIKey is ZVVMQYZDELXNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-13(2)16-17-14-11-9-7-5-3-4-6-8-10-12-15(14)18-16/h5-8,13-16H,3-4,9-12H2,1-2H3.
What are the key properties of 2-propan-2-yl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole?
2-propan-2-yl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole has a molecular weight of 250.38 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3a,4,5,8,9,12,13,13a-octahydrocyclododeca[d][1,3]dioxole is sourced from PubChem (CID 54568910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).