2-[2,2-dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate

C16H26O5 — CID 88870433

IUPAC2-[2,2-dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate
SMILESC=CC(=O)CCCOCC(C)(C)COCCOC(=O)C=C
InChIInChI=1S/C16H26O5/c1-5-14(17)8-7-9-19-12-16(3,4)13-20-10-11-21-15(18)6-2/h5-6H,1-2,7-13H2,3-4H3
InChIKeyLSODSWMDKBWCGZ-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.31
Rot. Bonds13

About 2-[2,2-dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate

2-[2,2-dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate (PubChem CID 88870433) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-[2,2-dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2,2-dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate
PubChem CID88870433
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name2-[2,2-dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate
SMILESC=CC(=O)CCCOCC(C)(C)COCCOC(=O)C=C
InChIInChI=1S/C16H26O5/c1-5-14(17)8-7-9-19-12-16(3,4)13-20-10-11-21-15(18)6-2/h5-6H,1-2,7-13H2,3-4H3
InChIKeyLSODSWMDKBWCGZ-UHFFFAOYSA-N
XLogP2.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[2,2-dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[2,2-dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate (CID 88870433) is 2-[2,2-dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2,2-dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[2,2-dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate is C=CC(=O)CCCOCC(C)(C)COCCOC(=O)C=C.
What is the InChIKey of 2-[2,2-dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate?
The InChIKey is LSODSWMDKBWCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-5-14(17)8-7-9-19-12-16(3,4)13-20-10-11-21-15(18)6-2/h5-6H,1-2,7-13H2,3-4H3.
What are the key properties of 2-[2,2-dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate?
2-[2,2-dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate has a molecular weight of 298.38 g/mol, XLogP of 2.31, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-3-(4-oxohex-5-enoxy)propoxy]ethyl prop-2-enoate is sourced from PubChem (CID 88870433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).