4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile

C16H21NO3 — CID 116521824

IUPAC4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCC1CCC(C)(C)O1
InChIInChI=1S/C16H21NO3/c1-4-18-15-9-12(10-17)5-6-14(15)19-11-13-7-8-16(2,3)20-13/h5-6,9,13H,4,7-8,11H2,1-3H3
InChIKeyVNHMQAGLDWVOSP-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.29
Rot. Bonds5

About 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile

4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile (PubChem CID 116521824) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile.

Molecular Properties

Compound Name4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile
PubChem CID116521824
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCC1CCC(C)(C)O1
InChIInChI=1S/C16H21NO3/c1-4-18-15-9-12(10-17)5-6-14(15)19-11-13-7-8-16(2,3)20-13/h5-6,9,13H,4,7-8,11H2,1-3H3
InChIKeyVNHMQAGLDWVOSP-UHFFFAOYSA-N
XLogP3.29
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile
CID 116521820
3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile
CID 60657015
4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzenecarboximidamide
CID 116522043
3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
CID 56529428
1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]ethanamine
CID 116520805
3-ethoxy-4-[(1-hydroxycyclohexyl)methoxy]benzonitrile
CID 65213657
2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methylaniline
CID 116520626
5-[[5-(chloromethyl)-2-methoxyphenoxy]methyl]-2,2-dimethyloxolane
CID 116522351
3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile
CID 64749862
(5S)-2,2-dimethyl-5-(phenoxymethyl)oxolane
CID 141293396
1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxyphenyl]ethanone
CID 116521891
1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine
CID 116520806

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile?
The IUPAC name of 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile (CID 116521824) is 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile.
What is the SMILES notation for 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile?
The canonical SMILES for 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile is CCOc1cc(C#N)ccc1OCC1CCC(C)(C)O1.
What is the InChIKey of 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile?
The InChIKey is VNHMQAGLDWVOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-18-15-9-12(10-17)5-6-14(15)19-11-13-7-8-16(2,3)20-13/h5-6,9,13H,4,7-8,11H2,1-3H3.
What are the key properties of 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile?
4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile has a molecular weight of 275.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile is sourced from PubChem (CID 116521824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).