2-[4-(cyclohexylamino)-4-oxobutan-2-yl]-5-methylhexanoic acid

C17H31NO3 — CID 2959256

IUPAC2-[4-(cyclohexylamino)-4-oxobutan-2-yl]-5-methylhexanoic acid
SMILESCC(C)CCC(C(=O)O)C(C)CC(=O)NC1CCCCC1
InChIInChI=1S/C17H31NO3/c1-12(2)9-10-15(17(20)21)13(3)11-16(19)18-14-7-5-4-6-8-14/h12-15H,4-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyBLHDTATYKOMPBW-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.60
Rot. Bonds8

About 2-[4-(cyclohexylamino)-4-oxobutan-2-yl]-5-methylhexanoic acid

2-[4-(cyclohexylamino)-4-oxobutan-2-yl]-5-methylhexanoic acid (PubChem CID 2959256) 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]-5-methylhexanoic acid.

Molecular Properties

Compound Name2-[4-(cyclohexylamino)-4-oxobutan-2-yl]-5-methylhexanoic acid
PubChem CID2959256
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name2-[4-(cyclohexylamino)-4-oxobutan-2-yl]-5-methylhexanoic acid
SMILESCC(C)CCC(C(=O)O)C(C)CC(=O)NC1CCCCC1
InChIInChI=1S/C17H31NO3/c1-12(2)9-10-15(17(20)21)13(3)11-16(19)18-14-7-5-4-6-8-14/h12-15H,4-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyBLHDTATYKOMPBW-UHFFFAOYSA-N
XLogP3.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylamino)-4-oxobutan-2-yl]-5-methylhexanoic acid?
The IUPAC name of 2-[4-(cyclohexylamino)-4-oxobutan-2-yl]-5-methylhexanoic acid (CID 2959256) is 2-[4-(cyclohexylamino)-4-oxobutan-2-yl]-5-methylhexanoic acid.
What is the SMILES notation for 2-[4-(cyclohexylamino)-4-oxobutan-2-yl]-5-methylhexanoic acid?
The canonical SMILES for 2-[4-(cyclohexylamino)-4-oxobutan-2-yl]-5-methylhexanoic acid is CC(C)CCC(C(=O)O)C(C)CC(=O)NC1CCCCC1.
What is the InChIKey of 2-[4-(cyclohexylamino)-4-oxobutan-2-yl]-5-methylhexanoic acid?
The InChIKey is BLHDTATYKOMPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-12(2)9-10-15(17(20)21)13(3)11-16(19)18-14-7-5-4-6-8-14/h12-15H,4-11H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[4-(cyclohexylamino)-4-oxobutan-2-yl]-5-methylhexanoic acid?
2-[4-(cyclohexylamino)-4-oxobutan-2-yl]-5-methylhexanoic acid has a molecular weight of 297.44 g/mol, XLogP of 3.60, 8 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]-5-methylhexanoic acid is sourced from PubChem (CID 2959256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).