1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile

C18H25NO — CID 80603181

IUPAC1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
SMILESCCc1ccccc1C(O)C1(C#N)CCCCCCC1
InChIInChI=1S/C18H25NO/c1-2-15-10-6-7-11-16(15)17(20)18(14-19)12-8-4-3-5-9-13-18/h6-7,10-11,17,20H,2-5,8-9,12-13H2,1H3
InChIKeySDBVKKCYBADDNZ-UHFFFAOYSA-N
MW271.40 g/mol
LogP4.54
Rot. Bonds3

About 1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile

1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile (PubChem CID 80603181) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
PubChem CID80603181
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
SMILESCCc1ccccc1C(O)C1(C#N)CCCCCCC1
InChIInChI=1S/C18H25NO/c1-2-15-10-6-7-11-16(15)17(20)18(14-19)12-8-4-3-5-9-13-18/h6-7,10-11,17,20H,2-5,8-9,12-13H2,1H3
InChIKeySDBVKKCYBADDNZ-UHFFFAOYSA-N
XLogP4.54
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile?
The IUPAC name of 1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile (CID 80603181) is 1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile?
The canonical SMILES for 1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile is CCc1ccccc1C(O)C1(C#N)CCCCCCC1.
What is the InChIKey of 1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile?
The InChIKey is SDBVKKCYBADDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-2-15-10-6-7-11-16(15)17(20)18(14-19)12-8-4-3-5-9-13-18/h6-7,10-11,17,20H,2-5,8-9,12-13H2,1H3.
What are the key properties of 1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile?
1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile has a molecular weight of 271.40 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile is sourced from PubChem (CID 80603181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).