1-propoxycarbonyloxybuta-1,3-dien-2-yl acetate

C10H14O5 — CID 54448294

IUPAC1-propoxycarbonyloxybuta-1,3-dien-2-yl acetate
SMILESC=CC(=COC(=O)OCCC)OC(C)=O
InChIInChI=1S/C10H14O5/c1-4-6-13-10(12)14-7-9(5-2)15-8(3)11/h5,7H,2,4,6H2,1,3H3
InChIKeyWTCSMPAFVYNVJC-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.14
Rot. Bonds5

About 1-propoxycarbonyloxybuta-1,3-dien-2-yl acetate

1-propoxycarbonyloxybuta-1,3-dien-2-yl acetate (PubChem CID 54448294) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1-propoxycarbonyloxybuta-1,3-dien-2-yl acetate.

Molecular Properties

Compound Name1-propoxycarbonyloxybuta-1,3-dien-2-yl acetate
PubChem CID54448294
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name1-propoxycarbonyloxybuta-1,3-dien-2-yl acetate
SMILESC=CC(=COC(=O)OCCC)OC(C)=O
InChIInChI=1S/C10H14O5/c1-4-6-13-10(12)14-7-9(5-2)15-8(3)11/h5,7H,2,4,6H2,1,3H3
InChIKeyWTCSMPAFVYNVJC-UHFFFAOYSA-N
XLogP2.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propoxycarbonyloxybuta-1,3-dien-2-yl acetate?
The IUPAC name of 1-propoxycarbonyloxybuta-1,3-dien-2-yl acetate (CID 54448294) is 1-propoxycarbonyloxybuta-1,3-dien-2-yl acetate.
What is the SMILES notation for 1-propoxycarbonyloxybuta-1,3-dien-2-yl acetate?
The canonical SMILES for 1-propoxycarbonyloxybuta-1,3-dien-2-yl acetate is C=CC(=COC(=O)OCCC)OC(C)=O.
What is the InChIKey of 1-propoxycarbonyloxybuta-1,3-dien-2-yl acetate?
The InChIKey is WTCSMPAFVYNVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-6-13-10(12)14-7-9(5-2)15-8(3)11/h5,7H,2,4,6H2,1,3H3.
What are the key properties of 1-propoxycarbonyloxybuta-1,3-dien-2-yl acetate?
1-propoxycarbonyloxybuta-1,3-dien-2-yl acetate has a molecular weight of 214.22 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxycarbonyloxybuta-1,3-dien-2-yl acetate is sourced from PubChem (CID 54448294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).