4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzonitrile

C16H21NO3 — CID 67491300

IUPAC4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzonitrile
SMILESCCc1cc(C#N)cc(C)c1OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C16H21NO3/c1-5-13-7-12(8-17)6-11(2)15(13)18-9-14-10-19-16(3,4)20-14/h6-7,14H,5,9-10H2,1-4H3/t14-/m1/s1
InChIKeyHUHVWHMVPYYDSF-CQSZACIVSA-N
MW275.35 g/mol
LogP2.96
Rot. Bonds4

About 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzonitrile

4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzonitrile (PubChem CID 67491300) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzonitrile
PubChem CID67491300
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzonitrile
SMILESCCc1cc(C#N)cc(C)c1OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C16H21NO3/c1-5-13-7-12(8-17)6-11(2)15(13)18-9-14-10-19-16(3,4)20-14/h6-7,14H,5,9-10H2,1-4H3/t14-/m1/s1
InChIKeyHUHVWHMVPYYDSF-CQSZACIVSA-N
XLogP2.96
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzonitrile?
The IUPAC name of 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzonitrile (CID 67491300) is 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzonitrile.
What is the SMILES notation for 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzonitrile?
The canonical SMILES for 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzonitrile is CCc1cc(C#N)cc(C)c1OC[C@@H]1COC(C)(C)O1.
What is the InChIKey of 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzonitrile?
The InChIKey is HUHVWHMVPYYDSF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-13-7-12(8-17)6-11(2)15(13)18-9-14-10-19-16(3,4)20-14/h6-7,14H,5,9-10H2,1-4H3/t14-/m1/s1.
What are the key properties of 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzonitrile?
4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzonitrile has a molecular weight of 275.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzonitrile is sourced from PubChem (CID 67491300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).