2-[4-(cyclohexylamino)-4-oxobutan-2-yl]heptanoic acid

C17H31NO3 — CID 657819

IUPAC2-[4-(cyclohexylamino)-4-oxobutan-2-yl]heptanoic acid
SMILESCCCCCC(C(=O)O)C(C)CC(=O)NC1CCCCC1
InChIInChI=1S/C17H31NO3/c1-3-4-6-11-15(17(20)21)13(2)12-16(19)18-14-9-7-5-8-10-14/h13-15H,3-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDDWWBWGWCOFFDU-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.74
Rot. Bonds9

About 2-[4-(cyclohexylamino)-4-oxobutan-2-yl]heptanoic acid

2-[4-(cyclohexylamino)-4-oxobutan-2-yl]heptanoic acid (PubChem CID 657819) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-[4-(cyclohexylamino)-4-oxobutan-2-yl]heptanoic acid.

Molecular Properties

Compound Name2-[4-(cyclohexylamino)-4-oxobutan-2-yl]heptanoic acid
PubChem CID657819
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name2-[4-(cyclohexylamino)-4-oxobutan-2-yl]heptanoic acid
SMILESCCCCCC(C(=O)O)C(C)CC(=O)NC1CCCCC1
InChIInChI=1S/C17H31NO3/c1-3-4-6-11-15(17(20)21)13(2)12-16(19)18-14-9-7-5-8-10-14/h13-15H,3-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDDWWBWGWCOFFDU-UHFFFAOYSA-N
XLogP3.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylamino)-4-oxobutan-2-yl]heptanoic acid?
The IUPAC name of 2-[4-(cyclohexylamino)-4-oxobutan-2-yl]heptanoic acid (CID 657819) is 2-[4-(cyclohexylamino)-4-oxobutan-2-yl]heptanoic acid.
What is the SMILES notation for 2-[4-(cyclohexylamino)-4-oxobutan-2-yl]heptanoic acid?
The canonical SMILES for 2-[4-(cyclohexylamino)-4-oxobutan-2-yl]heptanoic acid is CCCCCC(C(=O)O)C(C)CC(=O)NC1CCCCC1.
What is the InChIKey of 2-[4-(cyclohexylamino)-4-oxobutan-2-yl]heptanoic acid?
The InChIKey is DDWWBWGWCOFFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-3-4-6-11-15(17(20)21)13(2)12-16(19)18-14-9-7-5-8-10-14/h13-15H,3-12H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[4-(cyclohexylamino)-4-oxobutan-2-yl]heptanoic acid?
2-[4-(cyclohexylamino)-4-oxobutan-2-yl]heptanoic acid has a molecular weight of 297.44 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylamino)-4-oxobutan-2-yl]heptanoic acid is sourced from PubChem (CID 657819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).