ethane;4-methylbenzonitrile;4-methylideneoctane

C19H31N — CID 142349797

IUPACethane;4-methylbenzonitrile;4-methylideneoctane
SMILESC=C(CCC)CCCC.CC.Cc1ccc(C#N)cc1
InChIInChI=1S/C9H18.C8H7N.C2H6/c1-4-6-8-9(3)7-5-2;1-7-2-4-8(6-9)5-3-7;1-2/h3-8H2,1-2H3;2-5H,1H3;1-2H3
InChIKeyLHWMOGBPONFQOJ-UHFFFAOYSA-N
MW273.46 g/mol
LogP6.43
Rot. Bonds5

About ethane;4-methylbenzonitrile;4-methylideneoctane

ethane;4-methylbenzonitrile;4-methylideneoctane (PubChem CID 142349797) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is ethane;4-methylbenzonitrile;4-methylideneoctane.

Molecular Properties

Compound Nameethane;4-methylbenzonitrile;4-methylideneoctane
PubChem CID142349797
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Nameethane;4-methylbenzonitrile;4-methylideneoctane
SMILESC=C(CCC)CCCC.CC.Cc1ccc(C#N)cc1
InChIInChI=1S/C9H18.C8H7N.C2H6/c1-4-6-8-9(3)7-5-2;1-7-2-4-8(6-9)5-3-7;1-2/h3-8H2,1-2H3;2-5H,1H3;1-2H3
InChIKeyLHWMOGBPONFQOJ-UHFFFAOYSA-N
XLogP6.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 143868789
4-methylbenzonitrile;N-methyl-N-propylpropan-1-amine
CID 142886824
N-(4-cyanophenyl)pentanamide
CID 2162994
4-oct-1-en-3-yn-2-ylbenzonitrile
CID 171726824
4-[(E)-dec-5-en-5-yl]benzonitrile
CID 102307361
4-methylidenenonadecane
CID 139983203
2-(4-cyanophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 62403486
2-(4-cyanophenoxy)-N'-hex-1-en-2-ylacetohydrazide
CID 2432444
4-(3-bromoprop-1-en-2-yl)benzonitrile
CID 130210199
4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile
CID 122403774
ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
CID 139144298
4-[4-(3,4-dibutyl-1-fluoronaphthalen-2-yl)phenyl]benzonitrile
CID 175235534

Frequently Asked Questions

What is the IUPAC name of ethane;4-methylbenzonitrile;4-methylideneoctane?
The IUPAC name of ethane;4-methylbenzonitrile;4-methylideneoctane (CID 142349797) is ethane;4-methylbenzonitrile;4-methylideneoctane.
What is the SMILES notation for ethane;4-methylbenzonitrile;4-methylideneoctane?
The canonical SMILES for ethane;4-methylbenzonitrile;4-methylideneoctane is C=C(CCC)CCCC.CC.Cc1ccc(C#N)cc1.
What is the InChIKey of ethane;4-methylbenzonitrile;4-methylideneoctane?
The InChIKey is LHWMOGBPONFQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C8H7N.C2H6/c1-4-6-8-9(3)7-5-2;1-7-2-4-8(6-9)5-3-7;1-2/h3-8H2,1-2H3;2-5H,1H3;1-2H3.
What are the key properties of ethane;4-methylbenzonitrile;4-methylideneoctane?
ethane;4-methylbenzonitrile;4-methylideneoctane has a molecular weight of 273.46 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylbenzonitrile;4-methylideneoctane is sourced from PubChem (CID 142349797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).