1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate

C16H27NO4 — CID 174946638

IUPAC1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate
SMILESCCCCC(C)(C#N)OC(=O)C(CC)(CC)CC(=O)OC
InChIInChI=1S/C16H27NO4/c1-6-9-10-15(4,12-17)21-14(19)16(7-2,8-3)11-13(18)20-5/h6-11H2,1-5H3
InChIKeyCESYQYRODPUOBC-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.37
Rot. Bonds9

About 1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate

1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate (PubChem CID 174946638) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate.

Molecular Properties

Compound Name1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate
PubChem CID174946638
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate
SMILESCCCCC(C)(C#N)OC(=O)C(CC)(CC)CC(=O)OC
InChIInChI=1S/C16H27NO4/c1-6-9-10-15(4,12-17)21-14(19)16(7-2,8-3)11-13(18)20-5/h6-11H2,1-5H3
InChIKeyCESYQYRODPUOBC-UHFFFAOYSA-N
XLogP3.37
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid
CID 88616800
1-O-(1-cyanoethyl) 4-O-methyl 2,2-diethylbutanedioate
CID 174906092
methyl 3-dodecyl-3-methylpentadecanoate
CID 175183210
methyl 3,3-dimethylhenicosanoate
CID 575395
methyl 2-cyano-2-methyldecanoate
CID 18931635
methyl 3-(aminomethyl)-3-ethylheptanoate
CID 66097030
λ2-stannane;methyl 2,2-dibutylhexanoate
CID 174859558
amino 2-cyano-2-methylhexanoate
CID 175343745
[(2S)-2-cyano-5-hydroxypentan-2-yl] carbamate
CID 90189894
methyl 3,3-dimethylpentanoate
CID 3757207
dimethyl 2-cyano-3-(2-methoxy-2-oxoethyl)-3-pentylpentanedioate
CID 10520248
2-ethyl-2-methoxyhexanenitrile
CID 15495966

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate?
The IUPAC name of 1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate (CID 174946638) is 1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate.
What is the SMILES notation for 1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate?
The canonical SMILES for 1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate is CCCCC(C)(C#N)OC(=O)C(CC)(CC)CC(=O)OC.
What is the InChIKey of 1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate?
The InChIKey is CESYQYRODPUOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-9-10-15(4,12-17)21-14(19)16(7-2,8-3)11-13(18)20-5/h6-11H2,1-5H3.
What are the key properties of 1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate?
1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate has a molecular weight of 297.39 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-cyanohexan-2-yl) 4-O-methyl 2,2-diethylbutanedioate is sourced from PubChem (CID 174946638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).