1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate

C9H14O5 — CID 54225091

IUPAC1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate
SMILESCCCOC(=O)C(=O)C(=O)OC(C)C
InChIInChI=1S/C9H14O5/c1-4-5-13-8(11)7(10)9(12)14-6(2)3/h6H,4-5H2,1-3H3
InChIKeyQFHFHOJROBPWQY-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.46
Rot. Bonds5

About 1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate

1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate (PubChem CID 54225091) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate.

Molecular Properties

Compound Name1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate
PubChem CID54225091
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate
SMILESCCCOC(=O)C(=O)C(=O)OC(C)C
InChIInChI=1S/C9H14O5/c1-4-5-13-8(11)7(10)9(12)14-6(2)3/h6H,4-5H2,1-3H3
InChIKeyQFHFHOJROBPWQY-UHFFFAOYSA-N
XLogP0.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate
CID 156762089
propyl 4-amino-2-methylpent-2-enoate
CID 173339937
1-O-propan-2-yl 4-O-propyl 2-methylbutanedioate
CID 173239867
dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate
CID 123952538
1-O-ethyl 2-O-propyl oxalate
CID 6420312
propyl 2-methyl-3-propan-2-yloxysilylprop-2-enoate
CID 174982118
propyl 2-bromoprop-2-enoate
CID 71576373
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
propan-2-yl prop-2-enoate;propyl prop-2-enoate
CID 19001097
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
propyl 4-hydroxy-2-methylidenepentanoate
CID 88746999

Frequently Asked Questions

What is the IUPAC name of 1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate?
The IUPAC name of 1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate (CID 54225091) is 1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate.
What is the SMILES notation for 1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate?
The canonical SMILES for 1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate is CCCOC(=O)C(=O)C(=O)OC(C)C.
What is the InChIKey of 1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate?
The InChIKey is QFHFHOJROBPWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-5-13-8(11)7(10)9(12)14-6(2)3/h6H,4-5H2,1-3H3.
What are the key properties of 1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate?
1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate has a molecular weight of 202.21 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate is sourced from PubChem (CID 54225091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).