[4-(4-cyanocyclohexyl)cyclohexyl] heptanoate

C20H33NO2 — CID 57187482

IUPAC[4-(4-cyanocyclohexyl)cyclohexyl] heptanoate
SMILESCCCCCCC(=O)OC1CCC(C2CCC(C#N)CC2)CC1
InChIInChI=1S/C20H33NO2/c1-2-3-4-5-6-20(22)23-19-13-11-18(12-14-19)17-9-7-16(15-21)8-10-17/h16-19H,2-14H2,1H3
InChIKeyJSGUBJWZFZWTTP-UHFFFAOYSA-N
MW319.49 g/mol
LogP5.39
Rot. Bonds7

About [4-(4-cyanocyclohexyl)cyclohexyl] heptanoate

[4-(4-cyanocyclohexyl)cyclohexyl] heptanoate (PubChem CID 57187482) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is [4-(4-cyanocyclohexyl)cyclohexyl] heptanoate.

Molecular Properties

Compound Name[4-(4-cyanocyclohexyl)cyclohexyl] heptanoate
PubChem CID57187482
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name[4-(4-cyanocyclohexyl)cyclohexyl] heptanoate
SMILESCCCCCCC(=O)OC1CCC(C2CCC(C#N)CC2)CC1
InChIInChI=1S/C20H33NO2/c1-2-3-4-5-6-20(22)23-19-13-11-18(12-14-19)17-9-7-16(15-21)8-10-17/h16-19H,2-14H2,1H3
InChIKeyJSGUBJWZFZWTTP-UHFFFAOYSA-N
XLogP5.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl decanoate
CID 154321154
cyclobutyl pentadecanoate
CID 46229794
[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate
CID 70424682
4-(4-octoxycyclohexyl)cyclohexane-1-carbonitrile
CID 57058865
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
(1-hydroxypiperidin-4-yl) octanoate
CID 21019115
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
1-decanoylpiperidine-4-carbonitrile
CID 49062541

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanocyclohexyl)cyclohexyl] heptanoate?
The IUPAC name of [4-(4-cyanocyclohexyl)cyclohexyl] heptanoate (CID 57187482) is [4-(4-cyanocyclohexyl)cyclohexyl] heptanoate.
What is the SMILES notation for [4-(4-cyanocyclohexyl)cyclohexyl] heptanoate?
The canonical SMILES for [4-(4-cyanocyclohexyl)cyclohexyl] heptanoate is CCCCCCC(=O)OC1CCC(C2CCC(C#N)CC2)CC1.
What is the InChIKey of [4-(4-cyanocyclohexyl)cyclohexyl] heptanoate?
The InChIKey is JSGUBJWZFZWTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-2-3-4-5-6-20(22)23-19-13-11-18(12-14-19)17-9-7-16(15-21)8-10-17/h16-19H,2-14H2,1H3.
What are the key properties of [4-(4-cyanocyclohexyl)cyclohexyl] heptanoate?
[4-(4-cyanocyclohexyl)cyclohexyl] heptanoate has a molecular weight of 319.49 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanocyclohexyl)cyclohexyl] heptanoate is sourced from PubChem (CID 57187482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).