1-O-butyl 3-O-propyl 2-ethylpropanedioate

C12H22O4 — CID 175092181

IUPAC1-O-butyl 3-O-propyl 2-ethylpropanedioate
SMILESCCCCOC(=O)C(CC)C(=O)OCCC
InChIInChI=1S/C12H22O4/c1-4-7-9-16-12(14)10(6-3)11(13)15-8-5-2/h10H,4-9H2,1-3H3
InChIKeyFOLJWNVUWPCNSZ-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.31
Rot. Bonds8

About 1-O-butyl 3-O-propyl 2-ethylpropanedioate

1-O-butyl 3-O-propyl 2-ethylpropanedioate (PubChem CID 175092181) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 1-O-butyl 3-O-propyl 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-propyl 2-ethylpropanedioate
PubChem CID175092181
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name1-O-butyl 3-O-propyl 2-ethylpropanedioate
SMILESCCCCOC(=O)C(CC)C(=O)OCCC
InChIInChI=1S/C12H22O4/c1-4-7-9-16-12(14)10(6-3)11(13)15-8-5-2/h10H,4-9H2,1-3H3
InChIKeyFOLJWNVUWPCNSZ-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate
CID 141234628
dibutyl 2-(2-oxopropyl)propanedioate
CID 130210122
butyl 2,2-dipropoxyacetate
CID 139936531
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
butyl 2-acetyl-3-oxobutanoate
CID 4571459
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
diicosyl 2-icosylpropanedioate
CID 139968248
1-O-(1,3-dihydroxypropyl) 3-O-propyl 2-ethylpropanedioate
CID 141353474
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
butyl 2-butylhexanoate;stannane
CID 172996715
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-propyl 2-ethylpropanedioate?
The IUPAC name of 1-O-butyl 3-O-propyl 2-ethylpropanedioate (CID 175092181) is 1-O-butyl 3-O-propyl 2-ethylpropanedioate.
What is the SMILES notation for 1-O-butyl 3-O-propyl 2-ethylpropanedioate?
The canonical SMILES for 1-O-butyl 3-O-propyl 2-ethylpropanedioate is CCCCOC(=O)C(CC)C(=O)OCCC.
What is the InChIKey of 1-O-butyl 3-O-propyl 2-ethylpropanedioate?
The InChIKey is FOLJWNVUWPCNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-7-9-16-12(14)10(6-3)11(13)15-8-5-2/h10H,4-9H2,1-3H3.
What are the key properties of 1-O-butyl 3-O-propyl 2-ethylpropanedioate?
1-O-butyl 3-O-propyl 2-ethylpropanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-propyl 2-ethylpropanedioate is sourced from PubChem (CID 175092181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).