2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole

C11H18O2 — CID 72800668

IUPAC2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole
SMILESCC1(C)OC2CCC=CCCC2O1
InChIInChI=1S/C11H18O2/c1-11(2)12-9-7-5-3-4-6-8-10(9)13-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyIFSHAVQLEMPLRA-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.64
Rot. Bonds

About 2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole

2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole (PubChem CID 72800668) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole.

Molecular Properties

Compound Name2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole
PubChem CID72800668
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole
SMILESCC1(C)OC2CCC=CCCC2O1
InChIInChI=1S/C11H18O2/c1-11(2)12-9-7-5-3-4-6-8-10(9)13-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyIFSHAVQLEMPLRA-UHFFFAOYSA-N
XLogP2.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.64
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 2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole?
The IUPAC name of 2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole (CID 72800668) is 2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole.
What is the SMILES notation for 2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole?
The canonical SMILES for 2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole is CC1(C)OC2CCC=CCCC2O1.
What is the InChIKey of 2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole?
The InChIKey is IFSHAVQLEMPLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-11(2)12-9-7-5-3-4-6-8-10(9)13-11/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole?
2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole has a molecular weight of 182.26 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole is sourced from PubChem (CID 72800668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).