1-butan-2-yl-1-methylcyclobutane;ethane;octanenitrile

C21H45N — CID 143325289

IUPAC1-butan-2-yl-1-methylcyclobutane;ethane;octanenitrile
SMILESCC.CC.CCC(C)C1(C)CCC1.CCCCCCCC#N
InChIInChI=1S/C9H18.C8H15N.2C2H6/c1-4-8(2)9(3)6-5-7-9;1-2-3-4-5-6-7-8-9;2*1-2/h8H,4-7H2,1-3H3;2-7H2,1H3;2*1-2H3
InChIKeyDNCBTJZUGMVPML-UHFFFAOYSA-N
MW311.60 g/mol
LogP8.15
Rot. Bonds7

About 1-butan-2-yl-1-methylcyclobutane;ethane;octanenitrile

1-butan-2-yl-1-methylcyclobutane;ethane;octanenitrile (PubChem CID 143325289) has the molecular formula C21H45N and a molecular weight of 311.60 g/mol. Its IUPAC name is 1-butan-2-yl-1-methylcyclobutane;ethane;octanenitrile.

Molecular Properties

Compound Name1-butan-2-yl-1-methylcyclobutane;ethane;octanenitrile
PubChem CID143325289
Molecular FormulaC21H45N
Molecular Weight311.60 g/mol
Exact Mass311.36
IUPAC Name1-butan-2-yl-1-methylcyclobutane;ethane;octanenitrile
SMILESCC.CC.CCC(C)C1(C)CCC1.CCCCCCCC#N
InChIInChI=1S/C9H18.C8H15N.2C2H6/c1-4-8(2)9(3)6-5-7-9;1-2-3-4-5-6-7-8-9;2*1-2/h8H,4-7H2,1-3H3;2-7H2,1H3;2*1-2H3
InChIKeyDNCBTJZUGMVPML-UHFFFAOYSA-N
XLogP8.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.60
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-1-methylcyclobutane;ethane
CID 167444741
octadecanenitrile
CID 12532
undecanenitrile
CID 16722
21-methylhentriacontanenitrile
CID 527382
4-(octylamino)butanenitrile
CID 78914352
16-(dihexadecylamino)hexadecanenitrile
CID 139661963
henicos-10-ynenitrile;hydrochloride
CID 142049012
21,25-dimethylhentriacontanenitrile
CID 527376
6-hexyltridecanenitrile
CID 129015600
3,4-dimethylpentanenitrile;ethane;hexanenitrile
CID 176998790
octadec-6-enenitrile
CID 54098739
sodium;chloro(trimethyl)silane;octanenitrile;iodide
CID 173247567

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-1-methylcyclobutane;ethane;octanenitrile?
The IUPAC name of 1-butan-2-yl-1-methylcyclobutane;ethane;octanenitrile (CID 143325289) is 1-butan-2-yl-1-methylcyclobutane;ethane;octanenitrile.
What is the SMILES notation for 1-butan-2-yl-1-methylcyclobutane;ethane;octanenitrile?
The canonical SMILES for 1-butan-2-yl-1-methylcyclobutane;ethane;octanenitrile is CC.CC.CCC(C)C1(C)CCC1.CCCCCCCC#N.
What is the InChIKey of 1-butan-2-yl-1-methylcyclobutane;ethane;octanenitrile?
The InChIKey is DNCBTJZUGMVPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C8H15N.2C2H6/c1-4-8(2)9(3)6-5-7-9;1-2-3-4-5-6-7-8-9;2*1-2/h8H,4-7H2,1-3H3;2-7H2,1H3;2*1-2H3.
What are the key properties of 1-butan-2-yl-1-methylcyclobutane;ethane;octanenitrile?
1-butan-2-yl-1-methylcyclobutane;ethane;octanenitrile has a molecular weight of 311.60 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-1-methylcyclobutane;ethane;octanenitrile is sourced from PubChem (CID 143325289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).