3-methoxypropyl 3-oxopropanoate

C7H12O4 — CID 144975882

IUPAC3-methoxypropyl 3-oxopropanoate
SMILESCOCCCOC(=O)CC=O
InChIInChI=1S/C7H12O4/c1-10-5-2-6-11-7(9)3-4-8/h4H,2-3,5-6H2,1H3
InChIKeySZPFFUZHDLLYLD-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.16
Rot. Bonds6

About 3-methoxypropyl 3-oxopropanoate

3-methoxypropyl 3-oxopropanoate (PubChem CID 144975882) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 3-methoxypropyl 3-oxopropanoate.

Molecular Properties

Compound Name3-methoxypropyl 3-oxopropanoate
PubChem CID144975882
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name3-methoxypropyl 3-oxopropanoate
SMILESCOCCCOC(=O)CC=O
InChIInChI=1S/C7H12O4/c1-10-5-2-6-11-7(9)3-4-8/h4H,2-3,5-6H2,1H3
InChIKeySZPFFUZHDLLYLD-UHFFFAOYSA-N
XLogP0.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789
3-methoxypropyl 3-(ethylamino)propanoate
CID 62327444
3-methoxypropyl 3,3,3-trifluoropropanoate
CID 88537757
alumane;ethyl 3-oxopropanoate
CID 173333802
3-[3-(3-methoxypropoxy)propoxy]propyl 3-[2-[[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate
CID 58978516
bis(4-methoxybutyl) 3-methylpentanedioate
CID 101278770
3-methoxypropyl 3-methylpentanoate
CID 87360755
CID 88705045
CID 88705045
2-methoxyethyl 5-methoxypentanoate
CID 58454735
potassium;ethyl 3-oxopropanoate;hydride
CID 174389655
1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 101011423
3-methoxypropyl 2-(propan-2-ylamino)acetate
CID 61277386

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 3-oxopropanoate?
The IUPAC name of 3-methoxypropyl 3-oxopropanoate (CID 144975882) is 3-methoxypropyl 3-oxopropanoate.
What is the SMILES notation for 3-methoxypropyl 3-oxopropanoate?
The canonical SMILES for 3-methoxypropyl 3-oxopropanoate is COCCCOC(=O)CC=O.
What is the InChIKey of 3-methoxypropyl 3-oxopropanoate?
The InChIKey is SZPFFUZHDLLYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-10-5-2-6-11-7(9)3-4-8/h4H,2-3,5-6H2,1H3.
What are the key properties of 3-methoxypropyl 3-oxopropanoate?
3-methoxypropyl 3-oxopropanoate has a molecular weight of 160.17 g/mol, XLogP of 0.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 3-oxopropanoate is sourced from PubChem (CID 144975882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).