2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate

C14H26O4 — CID 126752294

IUPAC2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate
SMILESCC(C)COC(=O)CCOCCC(=O)CC(C)C
InChIInChI=1S/C14H26O4/c1-11(2)9-13(15)5-7-17-8-6-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyHLSFETOYGRRWTQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.60
Rot. Bonds10

About 2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate

2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate (PubChem CID 126752294) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate
PubChem CID126752294
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate
SMILESCC(C)COC(=O)CCOCCC(=O)CC(C)C
InChIInChI=1S/C14H26O4/c1-11(2)9-13(15)5-7-17-8-6-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3
InChIKeyHLSFETOYGRRWTQ-UHFFFAOYSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one
CID 57139233
5-methyl-1-(3-methylbutoxy)hexan-3-one
CID 114998670
5-methyl-1-(4-methyl-2-oxopentoxy)hexan-3-one
CID 164708062
6-methyl-1-[2-(2-methylpropoxy)ethoxy]heptan-4-one
CID 159838894
2-methylpropyl 4-[2-[2-[2-(2-methylpropoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469854
6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one
CID 158471590
4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate
CID 91701587
1-O-[2-[2-[3-(2-methylpropoxy)-3-oxopropanoyl]oxyethoxy]ethyl] 3-O-(2-methylpropyl) propanedioate
CID 118298690
2-methylpropyl 3-fluoropropanoate
CID 140916120
2-methylpropyl 4-(2-octoxyethoxy)butanoate
CID 121470140
2-methylpropyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470454
2-methylpropyl 5-ethoxypentanoate
CID 134561758

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate?
The IUPAC name of 2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate (CID 126752294) is 2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate.
What is the SMILES notation for 2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate?
The canonical SMILES for 2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate is CC(C)COC(=O)CCOCCC(=O)CC(C)C.
What is the InChIKey of 2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate?
The InChIKey is HLSFETOYGRRWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-11(2)9-13(15)5-7-17-8-6-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate?
2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate has a molecular weight of 258.36 g/mol, XLogP of 2.60, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(5-methyl-3-oxohexoxy)propanoate is sourced from PubChem (CID 126752294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).