3-ethoxycarbonyl-3-methoxypentanoic acid

C9H16O5 — CID 118610918

IUPAC3-ethoxycarbonyl-3-methoxypentanoic acid
SMILESCCOC(=O)C(CC)(CC(=O)O)OC
InChIInChI=1S/C9H16O5/c1-4-9(13-3,6-7(10)11)8(12)14-5-2/h4-6H2,1-3H3,(H,10,11)
InChIKeyXEVYYXGEPWDROH-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.82
Rot. Bonds6

About 3-ethoxycarbonyl-3-methoxypentanoic acid

3-ethoxycarbonyl-3-methoxypentanoic acid (PubChem CID 118610918) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3-ethoxycarbonyl-3-methoxypentanoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-3-methoxypentanoic acid
PubChem CID118610918
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name3-ethoxycarbonyl-3-methoxypentanoic acid
SMILESCCOC(=O)C(CC)(CC(=O)O)OC
InChIInChI=1S/C9H16O5/c1-4-9(13-3,6-7(10)11)8(12)14-5-2/h4-6H2,1-3H3,(H,10,11)
InChIKeyXEVYYXGEPWDROH-UHFFFAOYSA-N
XLogP0.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-ethyl-2,2-difluoro-4-methoxy-3-oxohexanoate
CID 116774875
ethyl 5-ethyl-5-methoxy-4-oxoheptanoate
CID 116774872
3-methoxy-3-methylpentanoic acid
CID 105428921
3-ethoxycarbonyl-3-sulfopentanoic acid
CID 87710286
ethyl 4-ethyl-4-methoxy-3-oxo-2-propan-2-ylhexanoate
CID 116774871
N-carbamoyl-2-ethyl-2-methoxybutanamide
CID 23273727
ethyl 2-chloro-2-methoxypropanoate
CID 139826833
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
3-ethoxycarbonyl-2,3-diethylpentanoic acid
CID 89049085
4-ethyl-4-methoxy-2,2-dimethylhexan-3-one
CID 116747534
ethyl 2,2-dibromobutanoate
CID 11265786

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-3-methoxypentanoic acid?
The IUPAC name of 3-ethoxycarbonyl-3-methoxypentanoic acid (CID 118610918) is 3-ethoxycarbonyl-3-methoxypentanoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-3-methoxypentanoic acid?
The canonical SMILES for 3-ethoxycarbonyl-3-methoxypentanoic acid is CCOC(=O)C(CC)(CC(=O)O)OC.
What is the InChIKey of 3-ethoxycarbonyl-3-methoxypentanoic acid?
The InChIKey is XEVYYXGEPWDROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-4-9(13-3,6-7(10)11)8(12)14-5-2/h4-6H2,1-3H3,(H,10,11).
What are the key properties of 3-ethoxycarbonyl-3-methoxypentanoic acid?
3-ethoxycarbonyl-3-methoxypentanoic acid has a molecular weight of 204.22 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-3-methoxypentanoic acid is sourced from PubChem (CID 118610918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).