1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile

C18H25NO — CID 80603503

IUPAC1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile
SMILESCc1cccc(C(C)(O)C2(C#N)CCCCCCC2)c1
InChIInChI=1S/C18H25NO/c1-15-9-8-10-16(13-15)17(2,20)18(14-19)11-6-4-3-5-7-12-18/h8-10,13,20H,3-7,11-12H2,1-2H3
InChIKeyDTRZEIKWTPEGQG-UHFFFAOYSA-N
MW271.40 g/mol
LogP4.46
Rot. Bonds2

About 1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile

1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile (PubChem CID 80603503) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile
PubChem CID80603503
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile
SMILESCc1cccc(C(C)(O)C2(C#N)CCCCCCC2)c1
InChIInChI=1S/C18H25NO/c1-15-9-8-10-16(13-15)17(2,20)18(14-19)11-6-4-3-5-7-12-18/h8-10,13,20H,3-7,11-12H2,1-2H3
InChIKeyDTRZEIKWTPEGQG-UHFFFAOYSA-N
XLogP4.46
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile?
The IUPAC name of 1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile (CID 80603503) is 1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile?
The canonical SMILES for 1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile is Cc1cccc(C(C)(O)C2(C#N)CCCCCCC2)c1.
What is the InChIKey of 1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile?
The InChIKey is DTRZEIKWTPEGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-15-9-8-10-16(13-15)17(2,20)18(14-19)11-6-4-3-5-7-12-18/h8-10,13,20H,3-7,11-12H2,1-2H3.
What are the key properties of 1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile?
1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile has a molecular weight of 271.40 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile is sourced from PubChem (CID 80603503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).