ethane;4-methylpentanoic acid;5-methylpyrrolidin-2-one

C13H27NO3 — CID 169191728

IUPACethane;4-methylpentanoic acid;5-methylpyrrolidin-2-one
SMILESCC.CC(C)CCC(=O)O.CC1CCC(=O)N1
InChIInChI=1S/C6H12O2.C5H9NO.C2H6/c1-5(2)3-4-6(7)8;1-4-2-3-5(7)6-4;1-2/h5H,3-4H2,1-2H3,(H,7,8);4H,2-3H2,1H3,(H,6,7);1-2H3
InChIKeyOFQPRPGEYRPRSB-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.82
Rot. Bonds3

About ethane;4-methylpentanoic acid;5-methylpyrrolidin-2-one

ethane;4-methylpentanoic acid;5-methylpyrrolidin-2-one (PubChem CID 169191728) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is ethane;4-methylpentanoic acid;5-methylpyrrolidin-2-one.

Molecular Properties

Compound Nameethane;4-methylpentanoic acid;5-methylpyrrolidin-2-one
PubChem CID169191728
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Nameethane;4-methylpentanoic acid;5-methylpyrrolidin-2-one
SMILESCC.CC(C)CCC(=O)O.CC1CCC(=O)N1
InChIInChI=1S/C6H12O2.C5H9NO.C2H6/c1-5(2)3-4-6(7)8;1-4-2-3-5(7)6-4;1-2/h5H,3-4H2,1-2H3,(H,7,8);4H,2-3H2,1H3,(H,6,7);1-2H3
InChIKeyOFQPRPGEYRPRSB-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methylpentanoic acid;5-methylpyrrolidin-2-one?
The IUPAC name of ethane;4-methylpentanoic acid;5-methylpyrrolidin-2-one (CID 169191728) is ethane;4-methylpentanoic acid;5-methylpyrrolidin-2-one.
What is the SMILES notation for ethane;4-methylpentanoic acid;5-methylpyrrolidin-2-one?
The canonical SMILES for ethane;4-methylpentanoic acid;5-methylpyrrolidin-2-one is CC.CC(C)CCC(=O)O.CC1CCC(=O)N1.
What is the InChIKey of ethane;4-methylpentanoic acid;5-methylpyrrolidin-2-one?
The InChIKey is OFQPRPGEYRPRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C5H9NO.C2H6/c1-5(2)3-4-6(7)8;1-4-2-3-5(7)6-4;1-2/h5H,3-4H2,1-2H3,(H,7,8);4H,2-3H2,1H3,(H,6,7);1-2H3.
What are the key properties of ethane;4-methylpentanoic acid;5-methylpyrrolidin-2-one?
ethane;4-methylpentanoic acid;5-methylpyrrolidin-2-one has a molecular weight of 245.36 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylpentanoic acid;5-methylpyrrolidin-2-one is sourced from PubChem (CID 169191728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).