2-(cyanomethyl)-2-propylpentanoic acid

C10H17NO2 — CID 144903309

IUPAC2-(cyanomethyl)-2-propylpentanoic acid
SMILESCCCC(CC#N)(CCC)C(=O)O
InChIInChI=1S/C10H17NO2/c1-3-5-10(6-4-2,7-8-11)9(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyDGVPABFVBPXSLG-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.57
Rot. Bonds6

About 2-(cyanomethyl)-2-propylpentanoic acid

2-(cyanomethyl)-2-propylpentanoic acid (PubChem CID 144903309) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-(cyanomethyl)-2-propylpentanoic acid.

Molecular Properties

Compound Name2-(cyanomethyl)-2-propylpentanoic acid
PubChem CID144903309
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name2-(cyanomethyl)-2-propylpentanoic acid
SMILESCCCC(CC#N)(CCC)C(=O)O
InChIInChI=1S/C10H17NO2/c1-3-5-10(6-4-2,7-8-11)9(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyDGVPABFVBPXSLG-UHFFFAOYSA-N
XLogP2.57
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-2-propylpentanoic acid?
The IUPAC name of 2-(cyanomethyl)-2-propylpentanoic acid (CID 144903309) is 2-(cyanomethyl)-2-propylpentanoic acid.
What is the SMILES notation for 2-(cyanomethyl)-2-propylpentanoic acid?
The canonical SMILES for 2-(cyanomethyl)-2-propylpentanoic acid is CCCC(CC#N)(CCC)C(=O)O.
What is the InChIKey of 2-(cyanomethyl)-2-propylpentanoic acid?
The InChIKey is DGVPABFVBPXSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-3-5-10(6-4-2,7-8-11)9(12)13/h3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-(cyanomethyl)-2-propylpentanoic acid?
2-(cyanomethyl)-2-propylpentanoic acid has a molecular weight of 183.25 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-2-propylpentanoic acid is sourced from PubChem (CID 144903309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).