[1-[3-(3-hydroxypropoxy)propoxy]-4-oxohex-5-en-3-yl] prop-2-enoate

C15H24O6 — CID 58913874

IUPAC[1-[3-(3-hydroxypropoxy)propoxy]-4-oxohex-5-en-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(CCOCCCOCCCO)C(=O)C=C
InChIInChI=1S/C15H24O6/c1-3-13(17)14(21-15(18)4-2)7-12-20-11-6-10-19-9-5-8-16/h3-4,14,16H,1-2,5-12H2
InChIKeyZTLDGIBWJSUNTQ-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.04
Rot. Bonds14

About [1-[3-(3-hydroxypropoxy)propoxy]-4-oxohex-5-en-3-yl] prop-2-enoate

[1-[3-(3-hydroxypropoxy)propoxy]-4-oxohex-5-en-3-yl] prop-2-enoate (PubChem CID 58913874) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is [1-[3-(3-hydroxypropoxy)propoxy]-4-oxohex-5-en-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-[3-(3-hydroxypropoxy)propoxy]-4-oxohex-5-en-3-yl] prop-2-enoate
PubChem CID58913874
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name[1-[3-(3-hydroxypropoxy)propoxy]-4-oxohex-5-en-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(CCOCCCOCCCO)C(=O)C=C
InChIInChI=1S/C15H24O6/c1-3-13(17)14(21-15(18)4-2)7-12-20-11-6-10-19-9-5-8-16/h3-4,14,16H,1-2,5-12H2
InChIKeyZTLDGIBWJSUNTQ-UHFFFAOYSA-N
XLogP1.04
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [1-[3-(3-hydroxypropoxy)propoxy]-4-oxohex-5-en-3-yl] prop-2-enoate?
The IUPAC name of [1-[3-(3-hydroxypropoxy)propoxy]-4-oxohex-5-en-3-yl] prop-2-enoate (CID 58913874) is [1-[3-(3-hydroxypropoxy)propoxy]-4-oxohex-5-en-3-yl] prop-2-enoate.
What is the SMILES notation for [1-[3-(3-hydroxypropoxy)propoxy]-4-oxohex-5-en-3-yl] prop-2-enoate?
The canonical SMILES for [1-[3-(3-hydroxypropoxy)propoxy]-4-oxohex-5-en-3-yl] prop-2-enoate is C=CC(=O)OC(CCOCCCOCCCO)C(=O)C=C.
What is the InChIKey of [1-[3-(3-hydroxypropoxy)propoxy]-4-oxohex-5-en-3-yl] prop-2-enoate?
The InChIKey is ZTLDGIBWJSUNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-3-13(17)14(21-15(18)4-2)7-12-20-11-6-10-19-9-5-8-16/h3-4,14,16H,1-2,5-12H2.
What are the key properties of [1-[3-(3-hydroxypropoxy)propoxy]-4-oxohex-5-en-3-yl] prop-2-enoate?
[1-[3-(3-hydroxypropoxy)propoxy]-4-oxohex-5-en-3-yl] prop-2-enoate has a molecular weight of 300.35 g/mol, XLogP of 1.04, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3-hydroxypropoxy)propoxy]-4-oxohex-5-en-3-yl] prop-2-enoate is sourced from PubChem (CID 58913874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).