4-[1,9-dioxaspiro[5.5]undecan-4-yl(hydroxy)methyl]benzonitrile

C17H21NO3 — CID 115481042

IUPAC4-[1,9-dioxaspiro[5.5]undecan-4-yl(hydroxy)methyl]benzonitrile
SMILESN#Cc1ccc(C(O)C2CCOC3(CCOCC3)C2)cc1
InChIInChI=1S/C17H21NO3/c18-12-13-1-3-14(4-2-13)16(19)15-5-8-21-17(11-15)6-9-20-10-7-17/h1-4,15-16,19H,5-11H2
InChIKeyXQLSWZSUYFKFPA-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.57
Rot. Bonds2

About 4-[1,9-dioxaspiro[5.5]undecan-4-yl(hydroxy)methyl]benzonitrile

4-[1,9-dioxaspiro[5.5]undecan-4-yl(hydroxy)methyl]benzonitrile (PubChem CID 115481042) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[1,9-dioxaspiro[5.5]undecan-4-yl(hydroxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-[1,9-dioxaspiro[5.5]undecan-4-yl(hydroxy)methyl]benzonitrile
PubChem CID115481042
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name4-[1,9-dioxaspiro[5.5]undecan-4-yl(hydroxy)methyl]benzonitrile
SMILESN#Cc1ccc(C(O)C2CCOC3(CCOCC3)C2)cc1
InChIInChI=1S/C17H21NO3/c18-12-13-1-3-14(4-2-13)16(19)15-5-8-21-17(11-15)6-9-20-10-7-17/h1-4,15-16,19H,5-11H2
InChIKeyXQLSWZSUYFKFPA-UHFFFAOYSA-N
XLogP2.57
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79900364
2,6-dioxaspiro[4.5]decan-9-yl-(4-ethylphenyl)methanol
CID 79899764
1,9-dioxaspiro[5.5]undecan-4-yl-(5-methylfuran-3-yl)methanol
CID 115820856
(4-cyclopropylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 79970798
(2,6-dichlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79898859
(5-bromo-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79906542
(2-amino-5-bromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 82697881
cyclopentyl(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79913146
4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile
CID 79902616
(2,3-dichlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79902767
(2,3-difluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79906842
(4-chloro-3-methylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 115823322

Frequently Asked Questions

What is the IUPAC name of 4-[1,9-dioxaspiro[5.5]undecan-4-yl(hydroxy)methyl]benzonitrile?
The IUPAC name of 4-[1,9-dioxaspiro[5.5]undecan-4-yl(hydroxy)methyl]benzonitrile (CID 115481042) is 4-[1,9-dioxaspiro[5.5]undecan-4-yl(hydroxy)methyl]benzonitrile.
What is the SMILES notation for 4-[1,9-dioxaspiro[5.5]undecan-4-yl(hydroxy)methyl]benzonitrile?
The canonical SMILES for 4-[1,9-dioxaspiro[5.5]undecan-4-yl(hydroxy)methyl]benzonitrile is N#Cc1ccc(C(O)C2CCOC3(CCOCC3)C2)cc1.
What is the InChIKey of 4-[1,9-dioxaspiro[5.5]undecan-4-yl(hydroxy)methyl]benzonitrile?
The InChIKey is XQLSWZSUYFKFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c18-12-13-1-3-14(4-2-13)16(19)15-5-8-21-17(11-15)6-9-20-10-7-17/h1-4,15-16,19H,5-11H2.
What are the key properties of 4-[1,9-dioxaspiro[5.5]undecan-4-yl(hydroxy)methyl]benzonitrile?
4-[1,9-dioxaspiro[5.5]undecan-4-yl(hydroxy)methyl]benzonitrile has a molecular weight of 287.36 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,9-dioxaspiro[5.5]undecan-4-yl(hydroxy)methyl]benzonitrile is sourced from PubChem (CID 115481042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).