3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-methylheptanamide

C17H25NO3 — CID 57076570

IUPAC3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-methylheptanamide
SMILESCCCCC(C)(CC(N)=O)c1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C17H25NO3/c1-5-6-9-17(4,11-15(18)19)12-7-8-13-14(10-12)21-16(2,3)20-13/h7-8,10H,5-6,9,11H2,1-4H3,(H2,18,19)
InChIKeyZXLHESBMHAWCFA-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.52
Rot. Bonds6

About 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-methylheptanamide

3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-methylheptanamide (PubChem CID 57076570) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-methylheptanamide.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-methylheptanamide
PubChem CID57076570
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-methylheptanamide
SMILESCCCCC(C)(CC(N)=O)c1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C17H25NO3/c1-5-6-9-17(4,11-15(18)19)12-7-8-13-14(10-12)21-16(2,3)20-13/h7-8,10H,5-6,9,11H2,1-4H3,(H2,18,19)
InChIKeyZXLHESBMHAWCFA-UHFFFAOYSA-N
XLogP3.52
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-methylheptanamide?
The IUPAC name of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-methylheptanamide (CID 57076570) is 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-methylheptanamide.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-methylheptanamide?
The canonical SMILES for 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-methylheptanamide is CCCCC(C)(CC(N)=O)c1ccc2c(c1)OC(C)(C)O2.
What is the InChIKey of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-methylheptanamide?
The InChIKey is ZXLHESBMHAWCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-6-9-17(4,11-15(18)19)12-7-8-13-14(10-12)21-16(2,3)20-13/h7-8,10H,5-6,9,11H2,1-4H3,(H2,18,19).
What are the key properties of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-methylheptanamide?
3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-methylheptanamide has a molecular weight of 291.39 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-methylheptanamide is sourced from PubChem (CID 57076570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).