ethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile

C15H29N — CID 144507153

IUPACethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile
SMILESCC.CCC(CC)CC1(C#N)CCCCC1
InChIInChI=1S/C13H23N.C2H6/c1-3-12(4-2)10-13(11-14)8-6-5-7-9-13;1-2/h12H,3-10H2,1-2H3;1-2H3
InChIKeyBVDIAMYOZGLCHI-UHFFFAOYSA-N
MW223.40 g/mol
LogP5.31
Rot. Bonds4

About ethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile

ethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile (PubChem CID 144507153) has the molecular formula C15H29N and a molecular weight of 223.40 g/mol. Its IUPAC name is ethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Nameethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile
PubChem CID144507153
Molecular FormulaC15H29N
Molecular Weight223.40 g/mol
Exact Mass223.23
IUPAC Nameethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile
SMILESCC.CCC(CC)CC1(C#N)CCCCC1
InChIInChI=1S/C13H23N.C2H6/c1-3-12(4-2)10-13(11-14)8-6-5-7-9-13;1-2/h12H,3-10H2,1-2H3;1-2H3
InChIKeyBVDIAMYOZGLCHI-UHFFFAOYSA-N
XLogP5.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500223.40
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-ethylhexyl)cyclohexane-1-carbonitrile
CID 65378046
1-ethylcyclopentane-1-carbonitrile
CID 12859571
1-(bromomethyl)-1-(2-ethylbutyl)cyclohexane
CID 82935181
1-dodecylcycloheptane-1-carbonitrile
CID 65392089
[1-(2-ethylbutyl)cyclohexyl]methanol
CID 82934579
1-(2-methylidenebutyl)cyclohexane-1-carbonitrile
CID 130513478
1-(2-ethoxyethyl)cycloheptane-1-carbonitrile
CID 65390901
1-(2-ethylbutyl)cyclohexane-1-carbothioic S-acid
CID 123653891
1-[(1-methylcyclopentyl)methyl]cyclopentane-1-carbonitrile
CID 126983354
1-(trimethylsilylmethyl)cyclopentane-1-carbonitrile
CID 130513551
1-(2-hydroxyethyl)cycloheptane-1-carbonitrile
CID 130514134
1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile
CID 65378669

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile?
The IUPAC name of ethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile (CID 144507153) is ethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for ethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile?
The canonical SMILES for ethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile is CC.CCC(CC)CC1(C#N)CCCCC1.
What is the InChIKey of ethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile?
The InChIKey is BVDIAMYOZGLCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N.C2H6/c1-3-12(4-2)10-13(11-14)8-6-5-7-9-13;1-2/h12H,3-10H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile?
ethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile has a molecular weight of 223.40 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-ethylbutyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 144507153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).