5-methyl-2-propyl-6-propyliminoheptanoic acid

C14H27NO2 — CID 175448993

IUPAC5-methyl-2-propyl-6-propyliminoheptanoic acid
SMILESCCC/N=C(\C)C(C)CCC(CCC)C(=O)O
InChIInChI=1S/C14H27NO2/c1-5-7-13(14(16)17)9-8-11(3)12(4)15-10-6-2/h11,13H,5-10H2,1-4H3,(H,16,17)/b15-12+
InChIKeyZKMRANDGEXLWMJ-NTCAYCPXSA-N
MW241.37 g/mol
LogP3.77
Rot. Bonds9

About 5-methyl-2-propyl-6-propyliminoheptanoic acid

5-methyl-2-propyl-6-propyliminoheptanoic acid (PubChem CID 175448993) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 5-methyl-2-propyl-6-propyliminoheptanoic acid.

Molecular Properties

Compound Name5-methyl-2-propyl-6-propyliminoheptanoic acid
PubChem CID175448993
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name5-methyl-2-propyl-6-propyliminoheptanoic acid
SMILESCCC/N=C(\C)C(C)CCC(CCC)C(=O)O
InChIInChI=1S/C14H27NO2/c1-5-7-13(14(16)17)9-8-11(3)12(4)15-10-6-2/h11,13H,5-10H2,1-4H3,(H,16,17)/b15-12+
InChIKeyZKMRANDGEXLWMJ-NTCAYCPXSA-N
XLogP3.77
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propyl-6-propyliminoheptanoic acid?
The IUPAC name of 5-methyl-2-propyl-6-propyliminoheptanoic acid (CID 175448993) is 5-methyl-2-propyl-6-propyliminoheptanoic acid.
What is the SMILES notation for 5-methyl-2-propyl-6-propyliminoheptanoic acid?
The canonical SMILES for 5-methyl-2-propyl-6-propyliminoheptanoic acid is CCC/N=C(\C)C(C)CCC(CCC)C(=O)O.
What is the InChIKey of 5-methyl-2-propyl-6-propyliminoheptanoic acid?
The InChIKey is ZKMRANDGEXLWMJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H27NO2/c1-5-7-13(14(16)17)9-8-11(3)12(4)15-10-6-2/h11,13H,5-10H2,1-4H3,(H,16,17)/b15-12+.
What are the key properties of 5-methyl-2-propyl-6-propyliminoheptanoic acid?
5-methyl-2-propyl-6-propyliminoheptanoic acid has a molecular weight of 241.37 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propyl-6-propyliminoheptanoic acid is sourced from PubChem (CID 175448993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).