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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Related Compounds

4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-N'-hydroxy-5-methylbenzenecarboximidamide
CID 87420633
3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-ethyl-5-methylphenyl]-5-(4-methyl-6-pentan-3-yl-2-pyridinyl)-1,2,4-oxadiazole
CID 68631072
2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane
CID 66834871
3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylphenyl]-5-(2-methoxy-6-pentan-3-yl-4-pyridinyl)-1,2,4-oxadiazole
CID 67491489
4-chloro-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzonitrile
CID 10706967
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-methylpyridine-4-carbonitrile
CID 107389733
(4S)-2,2-dimethyl-4-[(2-methylphenoxy)methyl]-1,3-dioxolane
CID 71365815
4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile
CID 139757771
(4S)-2,2-dimethyl-4-[[4-methyl-3-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolane
CID 70932710
3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 86646461
4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 14256207
4-[(2-tert-butyl-4-methylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 68913818

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).