ethane;formic acid;N-(4-methylpentan-2-yl)acetamide

C13H31NO3 — CID 144674968

IUPACethane;formic acid;N-(4-methylpentan-2-yl)acetamide
SMILESCC.CC.CC(=O)NC(C)CC(C)C.O=CO
InChIInChI=1S/C8H17NO.2C2H6.CH2O2/c1-6(2)5-7(3)9-8(4)10;2*1-2;2-1-3/h6-7H,5H2,1-4H3,(H,9,10);2*1-2H3;1H,(H,2,3)
InChIKeyPVNZSFZNTRDABO-UHFFFAOYSA-N
MW249.39 g/mol
LogP3.31
Rot. Bonds3

About ethane;formic acid;N-(4-methylpentan-2-yl)acetamide

ethane;formic acid;N-(4-methylpentan-2-yl)acetamide (PubChem CID 144674968) has the molecular formula C13H31NO3 and a molecular weight of 249.39 g/mol. Its IUPAC name is ethane;formic acid;N-(4-methylpentan-2-yl)acetamide.

Molecular Properties

Compound Nameethane;formic acid;N-(4-methylpentan-2-yl)acetamide
PubChem CID144674968
Molecular FormulaC13H31NO3
Molecular Weight249.39 g/mol
Exact Mass249.23
IUPAC Nameethane;formic acid;N-(4-methylpentan-2-yl)acetamide
SMILESCC.CC.CC(=O)NC(C)CC(C)C.O=CO
InChIInChI=1S/C8H17NO.2C2H6.CH2O2/c1-6(2)5-7(3)9-8(4)10;2*1-2;2-1-3/h6-7H,5H2,1-4H3,(H,9,10);2*1-2H3;1H,(H,2,3)
InChIKeyPVNZSFZNTRDABO-UHFFFAOYSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;formic acid;N-(1-phenylpropan-2-yl)acetamide
CID 177356857
N-(4-bromobutan-2-yl)acetamide
CID 83179388
methyl N-(4-methylpentan-2-yl)carbamate
CID 88914319
N-[(1S)-1-amino-3-methylbutyl]acetamide
CID 58319717
N-(4-methylpentan-2-yl)cyclopropanecarboxamide
CID 64592829
N-(4-hydroxybutan-2-yl)acetamide
CID 20609978
4-acetamido-2-ethylpentanoic acid
CID 172972827
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
(2R)-2-amino-3,3-dimethyl-N-(4-methylpentan-2-yl)butanamide
CID 103928461
(4R)-4-acetamido-6-methyl-2-oxoheptanoic acid
CID 165355470
N-[(2R)-1-(methylamino)propan-2-yl]acetamide
CID 88935703
N-(4-aminobutan-2-yl)acetamide;ethane;molecular hydrogen
CID 153349361

Frequently Asked Questions

What is the IUPAC name of ethane;formic acid;N-(4-methylpentan-2-yl)acetamide?
The IUPAC name of ethane;formic acid;N-(4-methylpentan-2-yl)acetamide (CID 144674968) is ethane;formic acid;N-(4-methylpentan-2-yl)acetamide.
What is the SMILES notation for ethane;formic acid;N-(4-methylpentan-2-yl)acetamide?
The canonical SMILES for ethane;formic acid;N-(4-methylpentan-2-yl)acetamide is CC.CC.CC(=O)NC(C)CC(C)C.O=CO.
What is the InChIKey of ethane;formic acid;N-(4-methylpentan-2-yl)acetamide?
The InChIKey is PVNZSFZNTRDABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO.2C2H6.CH2O2/c1-6(2)5-7(3)9-8(4)10;2*1-2;2-1-3/h6-7H,5H2,1-4H3,(H,9,10);2*1-2H3;1H,(H,2,3).
What are the key properties of ethane;formic acid;N-(4-methylpentan-2-yl)acetamide?
ethane;formic acid;N-(4-methylpentan-2-yl)acetamide has a molecular weight of 249.39 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formic acid;N-(4-methylpentan-2-yl)acetamide is sourced from PubChem (CID 144674968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).