4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile

C18H31NO2 — CID 18596634

IUPAC4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile
SMILESCCCCC1COC(C2CCC(C#N)(CCC)CC2)OC1
InChIInChI=1S/C18H31NO2/c1-3-5-6-15-12-20-17(21-13-15)16-7-10-18(14-19,9-4-2)11-8-16/h15-17H,3-13H2,1-2H3
InChIKeyMMEISAPMGFWLAP-UHFFFAOYSA-N
MW293.45 g/mol
LogP4.67
Rot. Bonds6

About 4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile

4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile (PubChem CID 18596634) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile
PubChem CID18596634
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile
SMILESCCCCC1COC(C2CCC(C#N)(CCC)CC2)OC1
InChIInChI=1S/C18H31NO2/c1-3-5-6-15-12-20-17(21-13-15)16-7-10-18(14-19,9-4-2)11-8-16/h15-17H,3-13H2,1-2H3
InChIKeyMMEISAPMGFWLAP-UHFFFAOYSA-N
XLogP4.67
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-butyl-1,3-dioxan-2-yl)-1-pentylcyclohexane-1-carbonitrile
CID 18596628
1-butyl-4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carbonitrile
CID 18596616
(2S,4aR)-2-propyl-6-(5-propyl-1,3-dioxan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-2-carbonitrile
CID 18603398
4-butyl-1-[2-(4-heptylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596716
1-nonyl-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 18596905
4-(4-decylcyclohexyl)-1-heptylcyclohexane-1-carbonitrile
CID 18596832
1-(3-hydroxypropyl)-4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
CID 14093568
4-[2-(4-butylcyclohexyl)ethyl]-1-hexylcyclohexane-1-carbonitrile
CID 18596849
4-heptyl-1-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carbonitrile
CID 18596732
5-propyl-2-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane-5-carbonitrile
CID 18611784
4-(4-butylcyclohexyl)-1-[(Z)-hept-3-enyl]cyclohexane-1-carbonitrile
CID 67922597
4-(4-butylcyclohexyl)-1-[(Z)-hex-3-enyl]cyclohexane-1-carbonitrile
CID 67922580

Frequently Asked Questions

What is the IUPAC name of 4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile?
The IUPAC name of 4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile (CID 18596634) is 4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile is CCCCC1COC(C2CCC(C#N)(CCC)CC2)OC1.
What is the InChIKey of 4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile?
The InChIKey is MMEISAPMGFWLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-3-5-6-15-12-20-17(21-13-15)16-7-10-18(14-19,9-4-2)11-8-16/h15-17H,3-13H2,1-2H3.
What are the key properties of 4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile?
4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile has a molecular weight of 293.45 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 18596634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).