(3aE)-2,2-dimethyl-5,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole

C11H18O2 — CID 155250056

IUPAC(3aE)-2,2-dimethyl-5,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole
SMILESCC1(C)O/C2=C/CCCCCC2O1
InChIInChI=1S/C11H18O2/c1-11(2)12-9-7-5-3-4-6-8-10(9)13-11/h7,10H,3-6,8H2,1-2H3/b9-7+
InChIKeyLNKOQYFWMKYGEE-VQHVLOKHSA-N
MW182.26 g/mol
LogP2.99
Rot. Bonds

About (3aE)-2,2-dimethyl-5,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole

(3aE)-2,2-dimethyl-5,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole (PubChem CID 155250056) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3aE)-2,2-dimethyl-5,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole.

Molecular Properties

Compound Name(3aE)-2,2-dimethyl-5,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole
PubChem CID155250056
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3aE)-2,2-dimethyl-5,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole
SMILESCC1(C)O/C2=C/CCCCCC2O1
InChIInChI=1S/C11H18O2/c1-11(2)12-9-7-5-3-4-6-8-10(9)13-11/h7,10H,3-6,8H2,1-2H3/b9-7+
InChIKeyLNKOQYFWMKYGEE-VQHVLOKHSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aE)-2,2-dimethyl-5,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole?
The IUPAC name of (3aE)-2,2-dimethyl-5,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole (CID 155250056) is (3aE)-2,2-dimethyl-5,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole.
What is the SMILES notation for (3aE)-2,2-dimethyl-5,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole?
The canonical SMILES for (3aE)-2,2-dimethyl-5,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole is CC1(C)O/C2=C/CCCCCC2O1.
What is the InChIKey of (3aE)-2,2-dimethyl-5,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole?
The InChIKey is LNKOQYFWMKYGEE-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H18O2/c1-11(2)12-9-7-5-3-4-6-8-10(9)13-11/h7,10H,3-6,8H2,1-2H3/b9-7+.
What are the key properties of (3aE)-2,2-dimethyl-5,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole?
(3aE)-2,2-dimethyl-5,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole has a molecular weight of 182.26 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE)-2,2-dimethyl-5,6,7,8,9,9a-hexahydrocycloocta[d][1,3]dioxole is sourced from PubChem (CID 155250056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).