2-(2,6-dimethylheptyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole

C16H30O2 — CID 90239511

IUPAC2-(2,6-dimethylheptyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
SMILESCC(C)CCCC(C)CC1OC2CCCCC2O1
InChIInChI=1S/C16H30O2/c1-12(2)7-6-8-13(3)11-16-17-14-9-4-5-10-15(14)18-16/h12-16H,4-11H2,1-3H3
InChIKeySRFAJFKBOFAHLV-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.52
Rot. Bonds6

About 2-(2,6-dimethylheptyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole

2-(2,6-dimethylheptyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole (PubChem CID 90239511) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 2-(2,6-dimethylheptyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole.

Molecular Properties

Compound Name2-(2,6-dimethylheptyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
PubChem CID90239511
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name2-(2,6-dimethylheptyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
SMILESCC(C)CCCC(C)CC1OC2CCCCC2O1
InChIInChI=1S/C16H30O2/c1-12(2)7-6-8-13(3)11-16-17-14-9-4-5-10-15(14)18-16/h12-16H,4-11H2,1-3H3
InChIKeySRFAJFKBOFAHLV-UHFFFAOYSA-N
XLogP4.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylheptyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The IUPAC name of 2-(2,6-dimethylheptyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole (CID 90239511) is 2-(2,6-dimethylheptyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole.
What is the SMILES notation for 2-(2,6-dimethylheptyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The canonical SMILES for 2-(2,6-dimethylheptyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole is CC(C)CCCC(C)CC1OC2CCCCC2O1.
What is the InChIKey of 2-(2,6-dimethylheptyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The InChIKey is SRFAJFKBOFAHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-12(2)7-6-8-13(3)11-16-17-14-9-4-5-10-15(14)18-16/h12-16H,4-11H2,1-3H3.
What are the key properties of 2-(2,6-dimethylheptyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
2-(2,6-dimethylheptyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole has a molecular weight of 254.41 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylheptyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole is sourced from PubChem (CID 90239511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).