2-acetyloxybut-3-en-2-yl 2-methylprop-2-enoate

C10H14O4 — CID 141025654

IUPAC2-acetyloxybut-3-en-2-yl 2-methylprop-2-enoate
SMILESC=CC(C)(OC(C)=O)OC(=O)C(=C)C
InChIInChI=1S/C10H14O4/c1-6-10(5,13-8(4)11)14-9(12)7(2)3/h6H,1-2H2,3-5H3
InChIKeyCXQPSSGQVHNILT-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.57
Rot. Bonds4

About 2-acetyloxybut-3-en-2-yl 2-methylprop-2-enoate

2-acetyloxybut-3-en-2-yl 2-methylprop-2-enoate (PubChem CID 141025654) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-acetyloxybut-3-en-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-acetyloxybut-3-en-2-yl 2-methylprop-2-enoate
PubChem CID141025654
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-acetyloxybut-3-en-2-yl 2-methylprop-2-enoate
SMILESC=CC(C)(OC(C)=O)OC(=O)C(=C)C
InChIInChI=1S/C10H14O4/c1-6-10(5,13-8(4)11)14-9(12)7(2)3/h6H,1-2H2,3-5H3
InChIKeyCXQPSSGQVHNILT-UHFFFAOYSA-N
XLogP1.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybut-3-en-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-acetyloxybut-3-en-2-yl 2-methylprop-2-enoate (CID 141025654) is 2-acetyloxybut-3-en-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-acetyloxybut-3-en-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-acetyloxybut-3-en-2-yl 2-methylprop-2-enoate is C=CC(C)(OC(C)=O)OC(=O)C(=C)C.
What is the InChIKey of 2-acetyloxybut-3-en-2-yl 2-methylprop-2-enoate?
The InChIKey is CXQPSSGQVHNILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-6-10(5,13-8(4)11)14-9(12)7(2)3/h6H,1-2H2,3-5H3.
What are the key properties of 2-acetyloxybut-3-en-2-yl 2-methylprop-2-enoate?
2-acetyloxybut-3-en-2-yl 2-methylprop-2-enoate has a molecular weight of 198.22 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybut-3-en-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 141025654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).