ethane;1-nitrosobutane;pentane

C13H33NO — CID 144748325

IUPACethane;1-nitrosobutane;pentane
SMILESCC.CC.CCCCC.CCCCN=O
InChIInChI=1S/C5H12.C4H9NO.2C2H6/c1-3-5-4-2;1-2-3-4-5-6;2*1-2/h3-5H2,1-2H3;2-4H2,1H3;2*1-2H3
InChIKeyYSNUSSJBXKNODB-UHFFFAOYSA-N
MW219.41 g/mol
LogP5.80
Rot. Bonds5

About ethane;1-nitrosobutane;pentane

ethane;1-nitrosobutane;pentane (PubChem CID 144748325) has the molecular formula C13H33NO and a molecular weight of 219.41 g/mol. Its IUPAC name is ethane;1-nitrosobutane;pentane.

Molecular Properties

Compound Nameethane;1-nitrosobutane;pentane
PubChem CID144748325
Molecular FormulaC13H33NO
Molecular Weight219.41 g/mol
Exact Mass219.26
IUPAC Nameethane;1-nitrosobutane;pentane
SMILESCC.CC.CCCCC.CCCCN=O
InChIInChI=1S/C5H12.C4H9NO.2C2H6/c1-3-5-4-2;1-2-3-4-5-6;2*1-2/h3-5H2,1-2H3;2-4H2,1H3;2*1-2H3
InChIKeyYSNUSSJBXKNODB-UHFFFAOYSA-N
XLogP5.80
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500219.41
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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azane;ethane;pentane
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(5Z,8Z,11Z)-1-nitrosoheptadeca-5,8,11-triene
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4-ethyl-1-nitrosoundecane
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CID 5494236
CID 5494236
(Z)-1-nitrosodec-3-ene
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ethane;heptane;pentane
CID 142269041
ethane;methanol;bis(pentane)
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pentane;rhodium
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CID 159411255
CID 159411255

Frequently Asked Questions

What is the IUPAC name of ethane;1-nitrosobutane;pentane?
The IUPAC name of ethane;1-nitrosobutane;pentane (CID 144748325) is ethane;1-nitrosobutane;pentane.
What is the SMILES notation for ethane;1-nitrosobutane;pentane?
The canonical SMILES for ethane;1-nitrosobutane;pentane is CC.CC.CCCCC.CCCCN=O.
What is the InChIKey of ethane;1-nitrosobutane;pentane?
The InChIKey is YSNUSSJBXKNODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12.C4H9NO.2C2H6/c1-3-5-4-2;1-2-3-4-5-6;2*1-2/h3-5H2,1-2H3;2-4H2,1H3;2*1-2H3.
What are the key properties of ethane;1-nitrosobutane;pentane?
ethane;1-nitrosobutane;pentane has a molecular weight of 219.41 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-nitrosobutane;pentane is sourced from PubChem (CID 144748325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).