propan-2-yloxycarbonyloxymethyl 2-ethylpenta-2,4-dienoate

C12H18O5 — CID 175715528

IUPACpropan-2-yloxycarbonyloxymethyl 2-ethylpenta-2,4-dienoate
SMILESC=CC=C(CC)C(=O)OCOC(=O)OC(C)C
InChIInChI=1S/C12H18O5/c1-5-7-10(6-2)11(13)15-8-16-12(14)17-9(3)4/h5,7,9H,1,6,8H2,2-4H3
InChIKeyKGUNFILSULMONT-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.57
Rot. Bonds6

About propan-2-yloxycarbonyloxymethyl 2-ethylpenta-2,4-dienoate

propan-2-yloxycarbonyloxymethyl 2-ethylpenta-2,4-dienoate (PubChem CID 175715528) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is propan-2-yloxycarbonyloxymethyl 2-ethylpenta-2,4-dienoate.

Molecular Properties

Compound Namepropan-2-yloxycarbonyloxymethyl 2-ethylpenta-2,4-dienoate
PubChem CID175715528
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namepropan-2-yloxycarbonyloxymethyl 2-ethylpenta-2,4-dienoate
SMILESC=CC=C(CC)C(=O)OCOC(=O)OC(C)C
InChIInChI=1S/C12H18O5/c1-5-7-10(6-2)11(13)15-8-16-12(14)17-9(3)4/h5,7,9H,1,6,8H2,2-4H3
InChIKeyKGUNFILSULMONT-UHFFFAOYSA-N
XLogP2.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yloxycarbonyloxymethyl 2-ethylpenta-2,4-dienoate?
The IUPAC name of propan-2-yloxycarbonyloxymethyl 2-ethylpenta-2,4-dienoate (CID 175715528) is propan-2-yloxycarbonyloxymethyl 2-ethylpenta-2,4-dienoate.
What is the SMILES notation for propan-2-yloxycarbonyloxymethyl 2-ethylpenta-2,4-dienoate?
The canonical SMILES for propan-2-yloxycarbonyloxymethyl 2-ethylpenta-2,4-dienoate is C=CC=C(CC)C(=O)OCOC(=O)OC(C)C.
What is the InChIKey of propan-2-yloxycarbonyloxymethyl 2-ethylpenta-2,4-dienoate?
The InChIKey is KGUNFILSULMONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-7-10(6-2)11(13)15-8-16-12(14)17-9(3)4/h5,7,9H,1,6,8H2,2-4H3.
What are the key properties of propan-2-yloxycarbonyloxymethyl 2-ethylpenta-2,4-dienoate?
propan-2-yloxycarbonyloxymethyl 2-ethylpenta-2,4-dienoate has a molecular weight of 242.27 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yloxycarbonyloxymethyl 2-ethylpenta-2,4-dienoate is sourced from PubChem (CID 175715528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).