3-(2-methyl-3-oxopent-4-en-2-yl)oxypropyl prop-2-enoate

C12H18O4 — CID 170151684

IUPAC3-(2-methyl-3-oxopent-4-en-2-yl)oxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCOC(C)(C)C(=O)C=C
InChIInChI=1S/C12H18O4/c1-5-10(13)12(3,4)16-9-7-8-15-11(14)6-2/h5-6H,1-2,7-9H2,3-4H3
InChIKeyIDZXSSLPRBPJNI-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.66
Rot. Bonds8

About 3-(2-methyl-3-oxopent-4-en-2-yl)oxypropyl prop-2-enoate

3-(2-methyl-3-oxopent-4-en-2-yl)oxypropyl prop-2-enoate (PubChem CID 170151684) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-(2-methyl-3-oxopent-4-en-2-yl)oxypropyl prop-2-enoate.

Molecular Properties

Compound Name3-(2-methyl-3-oxopent-4-en-2-yl)oxypropyl prop-2-enoate
PubChem CID170151684
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-(2-methyl-3-oxopent-4-en-2-yl)oxypropyl prop-2-enoate
SMILESC=CC(=O)OCCCOC(C)(C)C(=O)C=C
InChIInChI=1S/C12H18O4/c1-5-10(13)12(3,4)16-9-7-8-15-11(14)6-2/h5-6H,1-2,7-9H2,3-4H3
InChIKeyIDZXSSLPRBPJNI-UHFFFAOYSA-N
XLogP1.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-oxopent-4-en-2-yl)oxypropyl prop-2-enoate?
The IUPAC name of 3-(2-methyl-3-oxopent-4-en-2-yl)oxypropyl prop-2-enoate (CID 170151684) is 3-(2-methyl-3-oxopent-4-en-2-yl)oxypropyl prop-2-enoate.
What is the SMILES notation for 3-(2-methyl-3-oxopent-4-en-2-yl)oxypropyl prop-2-enoate?
The canonical SMILES for 3-(2-methyl-3-oxopent-4-en-2-yl)oxypropyl prop-2-enoate is C=CC(=O)OCCCOC(C)(C)C(=O)C=C.
What is the InChIKey of 3-(2-methyl-3-oxopent-4-en-2-yl)oxypropyl prop-2-enoate?
The InChIKey is IDZXSSLPRBPJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-10(13)12(3,4)16-9-7-8-15-11(14)6-2/h5-6H,1-2,7-9H2,3-4H3.
What are the key properties of 3-(2-methyl-3-oxopent-4-en-2-yl)oxypropyl prop-2-enoate?
3-(2-methyl-3-oxopent-4-en-2-yl)oxypropyl prop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-oxopent-4-en-2-yl)oxypropyl prop-2-enoate is sourced from PubChem (CID 170151684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).