ethane;(1-methylcyclohexyl) cyanate;propane

C13H27NO — CID 142970987

IUPACethane;(1-methylcyclohexyl) cyanate;propane
SMILESCC.CC1(OC#N)CCCCC1.CCC
InChIInChI=1S/C8H13NO.C3H8.C2H6/c1-8(10-7-9)5-3-2-4-6-8;1-3-2;1-2/h2-6H2,1H3;3H2,1-2H3;1-2H3
InChIKeyBXTUGVFHBDLQMY-UHFFFAOYSA-N
MW213.36 g/mol
LogP4.65
Rot. Bonds1

About ethane;(1-methylcyclohexyl) cyanate;propane

ethane;(1-methylcyclohexyl) cyanate;propane (PubChem CID 142970987) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is ethane;(1-methylcyclohexyl) cyanate;propane.

Molecular Properties

Compound Nameethane;(1-methylcyclohexyl) cyanate;propane
PubChem CID142970987
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Nameethane;(1-methylcyclohexyl) cyanate;propane
SMILESCC.CC1(OC#N)CCCCC1.CCC
InChIInChI=1S/C8H13NO.C3H8.C2H6/c1-8(10-7-9)5-3-2-4-6-8;1-3-2;1-2/h2-6H2,1H3;3H2,1-2H3;1-2H3
InChIKeyBXTUGVFHBDLQMY-UHFFFAOYSA-N
XLogP4.65
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(1-methylcyclohexyl) acetate;propane
CID 143035856
1-methoxy-1-methylcyclononane
CID 123479365
1,1-diethylcyclohexane;ethane
CID 142116480
1-methoxy-1-methylcyclodecane
CID 23154687
cyclobutane;ethane;propane
CID 142065255
1-ethylcyclopentane-1-carbonitrile
CID 12859571
bis(cyclohexane);ethane;propane
CID 91197261
bis(cyclohexane);ethane;propane
CID 160925836
cycloheptane;ethane;propane
CID 142095328
tris(cyclohexane);ethane;propane
CID 161084167
CID 66889758
CID 66889758
3-(1-ethylcyclohexyl)-3-oxopropanenitrile
CID 13234261

Frequently Asked Questions

What is the IUPAC name of ethane;(1-methylcyclohexyl) cyanate;propane?
The IUPAC name of ethane;(1-methylcyclohexyl) cyanate;propane (CID 142970987) is ethane;(1-methylcyclohexyl) cyanate;propane.
What is the SMILES notation for ethane;(1-methylcyclohexyl) cyanate;propane?
The canonical SMILES for ethane;(1-methylcyclohexyl) cyanate;propane is CC.CC1(OC#N)CCCCC1.CCC.
What is the InChIKey of ethane;(1-methylcyclohexyl) cyanate;propane?
The InChIKey is BXTUGVFHBDLQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO.C3H8.C2H6/c1-8(10-7-9)5-3-2-4-6-8;1-3-2;1-2/h2-6H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;(1-methylcyclohexyl) cyanate;propane?
ethane;(1-methylcyclohexyl) cyanate;propane has a molecular weight of 213.36 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1-methylcyclohexyl) cyanate;propane is sourced from PubChem (CID 142970987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).