1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile

C12H21NO2 — CID 103376575

IUPAC1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile
SMILESN#CC1(OCCCO)CCCCCCC1
InChIInChI=1S/C12H21NO2/c13-11-12(15-10-6-9-14)7-4-2-1-3-5-8-12/h14H,1-10H2
InChIKeyGJXLEMHINUKNAI-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.39
Rot. Bonds4

About 1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile

1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile (PubChem CID 103376575) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile
PubChem CID103376575
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile
SMILESN#CC1(OCCCO)CCCCCCC1
InChIInChI=1S/C12H21NO2/c13-11-12(15-10-6-9-14)7-4-2-1-3-5-8-12/h14H,1-10H2
InChIKeyGJXLEMHINUKNAI-UHFFFAOYSA-N
XLogP2.39
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-1-(3-hydroxypropoxy)cycloheptane-1-carbonitrile
CID 103376556
1-(3-hydroxypropoxy)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 103376662
1-(2-hydroxyethoxy)-4,4-dimethylcyclohexane-1-carbonitrile
CID 103375901
1-methoxycycloheptane-1-carbonitrile
CID 15495961
1-silyloxycyclohexane-1-carbonitrile
CID 154461670
1-(3-hydroxypropylamino)cyclohexane-1-carbonitrile
CID 28702725
carbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile)
CID 173416775
1-(2-hydroxyethyl)cycloheptane-1-carbonitrile
CID 130514134
1-phenylmethoxycyclopentane-1-carbonitrile
CID 174519506
3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol
CID 158555947
3-[1-(aminomethyl)-2-methoxycyclohexyl]oxypropan-1-ol
CID 106874712
3-[(2-methyl-1,3-dioxan-2-yl)oxy]propan-1-ol;2-methyl-2-[3-[(2-methyl-1,3-dioxan-2-yl)oxy]propoxy]-1,3-dioxane
CID 158555946

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile?
The IUPAC name of 1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile (CID 103376575) is 1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile?
The canonical SMILES for 1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile is N#CC1(OCCCO)CCCCCCC1.
What is the InChIKey of 1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile?
The InChIKey is GJXLEMHINUKNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c13-11-12(15-10-6-9-14)7-4-2-1-3-5-8-12/h14H,1-10H2.
What are the key properties of 1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile?
1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile has a molecular weight of 211.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile is sourced from PubChem (CID 103376575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).