methyl 4-cyanopentanoate;pentanoic acid

C12H21NO4 — CID 175240233

IUPACmethyl 4-cyanopentanoate;pentanoic acid
SMILESCCCCC(=O)O.COC(=O)CCC(C)C#N
InChIInChI=1S/C7H11NO2.C5H10O2/c1-6(5-8)3-4-7(9)10-2;1-2-3-4-5(6)7/h6H,3-4H2,1-2H3;2-4H2,1H3,(H,6,7)
InChIKeyUPSMQAGDCDZIPI-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.36
Rot. Bonds6

About methyl 4-cyanopentanoate;pentanoic acid

methyl 4-cyanopentanoate;pentanoic acid (PubChem CID 175240233) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl 4-cyanopentanoate;pentanoic acid.

Molecular Properties

Compound Namemethyl 4-cyanopentanoate;pentanoic acid
PubChem CID175240233
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl 4-cyanopentanoate;pentanoic acid
SMILESCCCCC(=O)O.COC(=O)CCC(C)C#N
InChIInChI=1S/C7H11NO2.C5H10O2/c1-6(5-8)3-4-7(9)10-2;1-2-3-4-5(6)7/h6H,3-4H2,1-2H3;2-4H2,1H3,(H,6,7)
InChIKeyUPSMQAGDCDZIPI-UHFFFAOYSA-N
XLogP2.36
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl butanedioate;hexanoic acid
CID 174884800
oxalonitrile;pentanoic acid
CID 160836976
decanoic acid;methyl hexanoate
CID 160741081
dodecanoic acid;methyl hexadecanoate
CID 172688235
2-cyanopropyl pentanoate
CID 86135005
methyl 4,4-dicyanobutanoate
CID 14027172
methyl 4-cyanohexanoate
CID 13096120
CID 174614333
CID 174614333
methyl 4-cyano-4-hydroxybutanoate
CID 59528037
methyl 4,5-dibutylnonanoate
CID 166001971
9-ethyl-12-methoxy-12-oxododecanoic acid
CID 154345459
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyanopentanoate;pentanoic acid?
The IUPAC name of methyl 4-cyanopentanoate;pentanoic acid (CID 175240233) is methyl 4-cyanopentanoate;pentanoic acid.
What is the SMILES notation for methyl 4-cyanopentanoate;pentanoic acid?
The canonical SMILES for methyl 4-cyanopentanoate;pentanoic acid is CCCCC(=O)O.COC(=O)CCC(C)C#N.
What is the InChIKey of methyl 4-cyanopentanoate;pentanoic acid?
The InChIKey is UPSMQAGDCDZIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2.C5H10O2/c1-6(5-8)3-4-7(9)10-2;1-2-3-4-5(6)7/h6H,3-4H2,1-2H3;2-4H2,1H3,(H,6,7).
What are the key properties of methyl 4-cyanopentanoate;pentanoic acid?
methyl 4-cyanopentanoate;pentanoic acid has a molecular weight of 243.30 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyanopentanoate;pentanoic acid is sourced from PubChem (CID 175240233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).