1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile

C16H25NO3 — CID 79128740

IUPAC1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(C2(O)CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C16H25NO3/c1-13-2-4-14(12-17,5-3-13)15(18)6-8-16(9-7-15)19-10-11-20-16/h13,18H,2-11H2,1H3
InChIKeyGHLDVDNCQMLJAH-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.75
Rot. Bonds1

About 1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile

1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile (PubChem CID 79128740) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile
PubChem CID79128740
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(C2(O)CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C16H25NO3/c1-13-2-4-14(12-17,5-3-13)15(18)6-8-16(9-7-15)19-10-11-20-16/h13,18H,2-11H2,1H3
InChIKeyGHLDVDNCQMLJAH-UHFFFAOYSA-N
XLogP2.75
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile (CID 79128740) is 1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)(C2(O)CCC3(CC2)OCCO3)CC1.
What is the InChIKey of 1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile?
The InChIKey is GHLDVDNCQMLJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-13-2-4-14(12-17,5-3-13)15(18)6-8-16(9-7-15)19-10-11-20-16/h13,18H,2-11H2,1H3.
What are the key properties of 1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile?
1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile has a molecular weight of 279.38 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-hydroxy-1,4-dioxaspiro[4.5]decan-8-yl)-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79128740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).