1-[cyclohex-3-en-1-yl(hydroxy)methyl]cyclooctane-1-carbonitrile

C16H25NO — CID 80604101

IUPAC1-[cyclohex-3-en-1-yl(hydroxy)methyl]cyclooctane-1-carbonitrile
SMILESN#CC1(C(O)C2CC=CCC2)CCCCCCC1
InChIInChI=1S/C16H25NO/c17-13-16(11-7-2-1-3-8-12-16)15(18)14-9-5-4-6-10-14/h4-5,14-15,18H,1-3,6-12H2
InChIKeyDXSNYKGLOYHSKJ-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.96
Rot. Bonds2

About 1-[cyclohex-3-en-1-yl(hydroxy)methyl]cyclooctane-1-carbonitrile

1-[cyclohex-3-en-1-yl(hydroxy)methyl]cyclooctane-1-carbonitrile (PubChem CID 80604101) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-[cyclohex-3-en-1-yl(hydroxy)methyl]cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-[cyclohex-3-en-1-yl(hydroxy)methyl]cyclooctane-1-carbonitrile
PubChem CID80604101
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-[cyclohex-3-en-1-yl(hydroxy)methyl]cyclooctane-1-carbonitrile
SMILESN#CC1(C(O)C2CC=CCC2)CCCCCCC1
InChIInChI=1S/C16H25NO/c17-13-16(11-7-2-1-3-8-12-16)15(18)14-9-5-4-6-10-14/h4-5,14-15,18H,1-3,6-12H2
InChIKeyDXSNYKGLOYHSKJ-UHFFFAOYSA-N
XLogP3.96
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclohex-3-en-1-yl(hydroxy)methyl]cyclooctane-1-carbonitrile?
The IUPAC name of 1-[cyclohex-3-en-1-yl(hydroxy)methyl]cyclooctane-1-carbonitrile (CID 80604101) is 1-[cyclohex-3-en-1-yl(hydroxy)methyl]cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-[cyclohex-3-en-1-yl(hydroxy)methyl]cyclooctane-1-carbonitrile?
The canonical SMILES for 1-[cyclohex-3-en-1-yl(hydroxy)methyl]cyclooctane-1-carbonitrile is N#CC1(C(O)C2CC=CCC2)CCCCCCC1.
What is the InChIKey of 1-[cyclohex-3-en-1-yl(hydroxy)methyl]cyclooctane-1-carbonitrile?
The InChIKey is DXSNYKGLOYHSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c17-13-16(11-7-2-1-3-8-12-16)15(18)14-9-5-4-6-10-14/h4-5,14-15,18H,1-3,6-12H2.
What are the key properties of 1-[cyclohex-3-en-1-yl(hydroxy)methyl]cyclooctane-1-carbonitrile?
1-[cyclohex-3-en-1-yl(hydroxy)methyl]cyclooctane-1-carbonitrile has a molecular weight of 247.38 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohex-3-en-1-yl(hydroxy)methyl]cyclooctane-1-carbonitrile is sourced from PubChem (CID 80604101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).