3-methylhexan-3-yl 2-cyanoacetate

C10H17NO2 — CID 73011798

IUPAC3-methylhexan-3-yl 2-cyanoacetate
SMILESCCCC(C)(CC)OC(=O)CC#N
InChIInChI=1S/C10H17NO2/c1-4-7-10(3,5-2)13-9(12)6-8-11/h4-7H2,1-3H3
InChIKeyUSXUWOAOFXGIJL-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.41
Rot. Bonds5

About 3-methylhexan-3-yl 2-cyanoacetate

3-methylhexan-3-yl 2-cyanoacetate (PubChem CID 73011798) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-methylhexan-3-yl 2-cyanoacetate.

Molecular Properties

Compound Name3-methylhexan-3-yl 2-cyanoacetate
PubChem CID73011798
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-methylhexan-3-yl 2-cyanoacetate
SMILESCCCC(C)(CC)OC(=O)CC#N
InChIInChI=1S/C10H17NO2/c1-4-7-10(3,5-2)13-9(12)6-8-11/h4-7H2,1-3H3
InChIKeyUSXUWOAOFXGIJL-UHFFFAOYSA-N
XLogP2.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis(3-methylhexan-3-yl) butanedioate
CID 22726145
4-methylheptan-4-yl pentanoate
CID 170214074
2-methoxypropan-2-yl 2-cyanoacetate
CID 71773987
bis(3-methylpentan-3-yl) butanedioate
CID 141267008
ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate
CID 11344645
CID 155716432
CID 155716432
3-methylhexan-3-yl prop-2-enoate
CID 87498844
(6-hydroxy-3-methylhexan-3-yl) pentanoate
CID 88900060
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
4-methylheptan-4-yl acetate
CID 58165665
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 90399404

Frequently Asked Questions

What is the IUPAC name of 3-methylhexan-3-yl 2-cyanoacetate?
The IUPAC name of 3-methylhexan-3-yl 2-cyanoacetate (CID 73011798) is 3-methylhexan-3-yl 2-cyanoacetate.
What is the SMILES notation for 3-methylhexan-3-yl 2-cyanoacetate?
The canonical SMILES for 3-methylhexan-3-yl 2-cyanoacetate is CCCC(C)(CC)OC(=O)CC#N.
What is the InChIKey of 3-methylhexan-3-yl 2-cyanoacetate?
The InChIKey is USXUWOAOFXGIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-7-10(3,5-2)13-9(12)6-8-11/h4-7H2,1-3H3.
What are the key properties of 3-methylhexan-3-yl 2-cyanoacetate?
3-methylhexan-3-yl 2-cyanoacetate has a molecular weight of 183.25 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexan-3-yl 2-cyanoacetate is sourced from PubChem (CID 73011798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).