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

C10H16O5 — CID 156762089

IUPAC1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate
SMILESCCCCOC(=O)C(=O)C(=O)OC(C)C
InChIInChI=1S/C10H16O5/c1-4-5-6-14-9(12)8(11)10(13)15-7(2)3/h7H,4-6H2,1-3H3
InChIKeyGZTIMIQPKBNXAV-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.85
Rot. Bonds6

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

1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate (PubChem CID 156762089) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate
PubChem CID156762089
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate
SMILESCCCCOC(=O)C(=O)C(=O)OC(C)C
InChIInChI=1S/C10H16O5/c1-4-5-6-14-9(12)8(11)10(13)15-7(2)3/h7H,4-6H2,1-3H3
InChIKeyGZTIMIQPKBNXAV-UHFFFAOYSA-N
XLogP0.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-propan-2-yl 3-O-propyl 2-oxopropanedioate
CID 54225091
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
dibutyl 2,3-di(propan-2-yl)but-2-enedioate
CID 123256400
butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate
CID 134518483
acetic acid;butyl acetate;propan-2-yl acetate
CID 174840013
butyl (E)-5-hydroxy-2-methyl-4-oxohex-2-enoate
CID 140545371
butyl 2-imino-2-propan-2-yloxyacetate;hydrochloride
CID 11333560
butyl 3-bromo-2-oxopentanoate
CID 86648534
1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate
CID 173163104
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
acetic acid;dibutyl oxalate
CID 175057200
butyl 3-bromo-2-oxopropanoate
CID 23332070

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate?
The IUPAC name of 1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate (CID 156762089) is 1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate.
What is the SMILES notation for 1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate?
The canonical SMILES for 1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate is CCCCOC(=O)C(=O)C(=O)OC(C)C.
What is the InChIKey of 1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate?
The InChIKey is GZTIMIQPKBNXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-5-6-14-9(12)8(11)10(13)15-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate?
1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate has a molecular weight of 216.23 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-propan-2-yl 2-oxopropanedioate is sourced from PubChem (CID 156762089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).