1,3-dihydroxypropan-2-yl (7E)-trideca-4,7-dienoate

C16H28O4 — CID 156676647

IUPAC1,3-dihydroxypropan-2-yl (7E)-trideca-4,7-dienoate
SMILESCCCCC/C=C/CC=CCCC(=O)OC(CO)CO
InChIInChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-16(19)20-15(13-17)14-18/h6-7,9-10,15,17-18H,2-5,8,11-14H2,1H3/b7-6+,10-9?
InChIKeyLRLGRWJAXQJEFJ-GVEAZXRRSA-N
MW284.40 g/mol
LogP2.75
Rot. Bonds12

About 1,3-dihydroxypropan-2-yl (7E)-trideca-4,7-dienoate

1,3-dihydroxypropan-2-yl (7E)-trideca-4,7-dienoate (PubChem CID 156676647) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (7E)-trideca-4,7-dienoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (7E)-trideca-4,7-dienoate
PubChem CID156676647
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name1,3-dihydroxypropan-2-yl (7E)-trideca-4,7-dienoate
SMILESCCCCC/C=C/CC=CCCC(=O)OC(CO)CO
InChIInChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-16(19)20-15(13-17)14-18/h6-7,9-10,15,17-18H,2-5,8,11-14H2,1H3/b7-6+,10-9?
InChIKeyLRLGRWJAXQJEFJ-GVEAZXRRSA-N
XLogP2.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (7E)-trideca-4,7-dienoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (7E)-trideca-4,7-dienoate (CID 156676647) is 1,3-dihydroxypropan-2-yl (7E)-trideca-4,7-dienoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (7E)-trideca-4,7-dienoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (7E)-trideca-4,7-dienoate is CCCCC/C=C/CC=CCCC(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (7E)-trideca-4,7-dienoate?
The InChIKey is LRLGRWJAXQJEFJ-GVEAZXRRSA-N. The full InChI is InChI=1S/C16H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-16(19)20-15(13-17)14-18/h6-7,9-10,15,17-18H,2-5,8,11-14H2,1H3/b7-6+,10-9?.
What are the key properties of 1,3-dihydroxypropan-2-yl (7E)-trideca-4,7-dienoate?
1,3-dihydroxypropan-2-yl (7E)-trideca-4,7-dienoate has a molecular weight of 284.40 g/mol, XLogP of 2.75, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl (7E)-trideca-4,7-dienoate is sourced from PubChem (CID 156676647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).