5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid

C12H23NO4 — CID 140532992

IUPAC5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid
SMILESCC(C)CC(COC(=O)NC(C)C)CC(=O)O
InChIInChI=1S/C12H23NO4/c1-8(2)5-10(6-11(14)15)7-17-12(16)13-9(3)4/h8-10H,5-7H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyQDTRQMPOQXIGPA-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.26
Rot. Bonds7

About 5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid

5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid (PubChem CID 140532992) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid
PubChem CID140532992
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid
SMILESCC(C)CC(COC(=O)NC(C)C)CC(=O)O
InChIInChI=1S/C12H23NO4/c1-8(2)5-10(6-11(14)15)7-17-12(16)13-9(3)4/h8-10H,5-7H2,1-4H3,(H,13,16)(H,14,15)
InChIKeyQDTRQMPOQXIGPA-UHFFFAOYSA-N
XLogP2.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl N-propan-2-ylcarbamate
CID 20815988
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
methyl 5-methyl-3-(methylcarbamoyloxymethyl)hexanoate
CID 140532991
[(2S)-2-amino-3-methylbutyl] N-propan-2-ylcarbamate
CID 58818558
sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 173084628
potassium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 172995124
2-methylbutyl N-propan-2-ylcarbamate
CID 89228624
(3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid
CID 161158229
5-methyl-3-[(sulfamoylamino)methyl]hexanoic acid
CID 114958931
3-(2-methylpropyl)hexanedioic acid
CID 141433845
(3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid
CID 87556068
[2-hydroxy-3-(propan-2-ylcarbamoyloxy)propyl] N-methylcarbamate
CID 88940708

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid?
The IUPAC name of 5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid (CID 140532992) is 5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid.
What is the SMILES notation for 5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid?
The canonical SMILES for 5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid is CC(C)CC(COC(=O)NC(C)C)CC(=O)O.
What is the InChIKey of 5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid?
The InChIKey is QDTRQMPOQXIGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-8(2)5-10(6-11(14)15)7-17-12(16)13-9(3)4/h8-10H,5-7H2,1-4H3,(H,13,16)(H,14,15).
What are the key properties of 5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid?
5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(propan-2-ylcarbamoyloxymethyl)hexanoic acid is sourced from PubChem (CID 140532992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).