2-(2-hydroxypropoxy)propyl hexa-2,4-dienoate

C12H20O4 — CID 123307387

IUPAC2-(2-hydroxypropoxy)propyl hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCC(C)OCC(C)O
InChIInChI=1S/C12H20O4/c1-4-5-6-7-12(14)16-9-11(3)15-8-10(2)13/h4-7,10-11,13H,8-9H2,1-3H3
InChIKeyZSEFDHXOILXYSB-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.45
Rot. Bonds7

About 2-(2-hydroxypropoxy)propyl hexa-2,4-dienoate

2-(2-hydroxypropoxy)propyl hexa-2,4-dienoate (PubChem CID 123307387) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-(2-hydroxypropoxy)propyl hexa-2,4-dienoate.

Molecular Properties

Compound Name2-(2-hydroxypropoxy)propyl hexa-2,4-dienoate
PubChem CID123307387
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-(2-hydroxypropoxy)propyl hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCC(C)OCC(C)O
InChIInChI=1S/C12H20O4/c1-4-5-6-7-12(14)16-9-11(3)15-8-10(2)13/h4-7,10-11,13H,8-9H2,1-3H3
InChIKeyZSEFDHXOILXYSB-UHFFFAOYSA-N
XLogP1.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propyl prop-2-enoate
CID 21458421
2-(2-hydroxypropoxy)propyl hydrogen carbonate
CID 87304467
2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
[3-[2-(3-but-2-enoyloxy-2-hydroxypropoxy)propoxy]-2-hydroxypropyl] but-2-enoate
CID 57016546
2-[2-(2-hydroxypropoxy)propoxy]propyl acetate
CID 87518170
chloromethyl (2E,4E)-hexa-2,4-dienoate
CID 88646612
1-aminoethyl (2E,4E)-hexa-2,4-dienoate
CID 174536544
2-hexa-2,4-dienoyloxyacetic acid
CID 90794032
hexa-2,4-dienyl hexa-2,4-dienoate
CID 90852778
2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propyl 2-methylbutanoate
CID 58444916
2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate
CID 101257475
butyl (2Z,4E)-hexa-2,4-dienoate
CID 92529716

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropoxy)propyl hexa-2,4-dienoate?
The IUPAC name of 2-(2-hydroxypropoxy)propyl hexa-2,4-dienoate (CID 123307387) is 2-(2-hydroxypropoxy)propyl hexa-2,4-dienoate.
What is the SMILES notation for 2-(2-hydroxypropoxy)propyl hexa-2,4-dienoate?
The canonical SMILES for 2-(2-hydroxypropoxy)propyl hexa-2,4-dienoate is CC=CC=CC(=O)OCC(C)OCC(C)O.
What is the InChIKey of 2-(2-hydroxypropoxy)propyl hexa-2,4-dienoate?
The InChIKey is ZSEFDHXOILXYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-5-6-7-12(14)16-9-11(3)15-8-10(2)13/h4-7,10-11,13H,8-9H2,1-3H3.
What are the key properties of 2-(2-hydroxypropoxy)propyl hexa-2,4-dienoate?
2-(2-hydroxypropoxy)propyl hexa-2,4-dienoate has a molecular weight of 228.29 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropoxy)propyl hexa-2,4-dienoate is sourced from PubChem (CID 123307387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).