4-ethyl-1-(3-hydroxypropoxy)cycloheptane-1-carbonitrile

C13H23NO2 — CID 103376556

IUPAC4-ethyl-1-(3-hydroxypropoxy)cycloheptane-1-carbonitrile
SMILESCCC1CCCC(C#N)(OCCCO)CC1
InChIInChI=1S/C13H23NO2/c1-2-12-5-3-7-13(11-14,8-6-12)16-10-4-9-15/h12,15H,2-10H2,1H3
InChIKeyOBHNUEOTFZVAQB-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.64
Rot. Bonds5

About 4-ethyl-1-(3-hydroxypropoxy)cycloheptane-1-carbonitrile

4-ethyl-1-(3-hydroxypropoxy)cycloheptane-1-carbonitrile (PubChem CID 103376556) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 4-ethyl-1-(3-hydroxypropoxy)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-1-(3-hydroxypropoxy)cycloheptane-1-carbonitrile
PubChem CID103376556
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name4-ethyl-1-(3-hydroxypropoxy)cycloheptane-1-carbonitrile
SMILESCCC1CCCC(C#N)(OCCCO)CC1
InChIInChI=1S/C13H23NO2/c1-2-12-5-3-7-13(11-14,8-6-12)16-10-4-9-15/h12,15H,2-10H2,1H3
InChIKeyOBHNUEOTFZVAQB-UHFFFAOYSA-N
XLogP2.64
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.64
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

1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile
CID 103376575
1-(3-hydroxypropoxy)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 103376662
1-(4-ethyl-1-hydroxycycloheptyl)cyclobutane-1-carbonitrile
CID 79128942
1-(2-hydroxyethoxy)-4,4-dimethylcyclohexane-1-carbonitrile
CID 103375901
1-(diethylamino)-4-ethylcycloheptane-1-carbonitrile
CID 65085850
4-ethyl-1-(hydroxymethyl)cycloheptan-1-ol
CID 82713966
4-ethyl-1-[(4-hydroxybutylamino)methyl]cyclohexan-1-ol
CID 65118737
1-(4-ethylcyclohexyl)cyclobutane-1-carbonitrile
CID 130513676
4-ethyl-1-(4-ethylcyclohexyl)cycloheptan-1-ol
CID 65085835
2-(4-ethyl-1-hydroxycyclohexyl)-2-methylbutanenitrile
CID 79129996
4-ethyl-1-(1-hydroxycyclohexyl)cyclohexane-1-carbonitrile
CID 79118407
1-(cycloheptylamino)-4-ethylcycloheptane-1-carbonitrile
CID 65088445

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(3-hydroxypropoxy)cycloheptane-1-carbonitrile?
The IUPAC name of 4-ethyl-1-(3-hydroxypropoxy)cycloheptane-1-carbonitrile (CID 103376556) is 4-ethyl-1-(3-hydroxypropoxy)cycloheptane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-1-(3-hydroxypropoxy)cycloheptane-1-carbonitrile?
The canonical SMILES for 4-ethyl-1-(3-hydroxypropoxy)cycloheptane-1-carbonitrile is CCC1CCCC(C#N)(OCCCO)CC1.
What is the InChIKey of 4-ethyl-1-(3-hydroxypropoxy)cycloheptane-1-carbonitrile?
The InChIKey is OBHNUEOTFZVAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-2-12-5-3-7-13(11-14,8-6-12)16-10-4-9-15/h12,15H,2-10H2,1H3.
What are the key properties of 4-ethyl-1-(3-hydroxypropoxy)cycloheptane-1-carbonitrile?
4-ethyl-1-(3-hydroxypropoxy)cycloheptane-1-carbonitrile has a molecular weight of 225.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(3-hydroxypropoxy)cycloheptane-1-carbonitrile is sourced from PubChem (CID 103376556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).