2,3-dihydroxypropyl 2,3-dioxoicos-6-enoate

C23H40O6 — CID 90924591

IUPAC2,3-dihydroxypropyl 2,3-dioxoicos-6-enoate
SMILESCCCCCCCCCCCCCC=CCCC(=O)C(=O)C(=O)OCC(O)CO
InChIInChI=1S/C23H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)22(27)23(28)29-19-20(25)18-24/h14-15,20,24-25H,2-13,16-19H2,1H3
InChIKeyAYJWNVQEHXFUCJ-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.06
Rot. Bonds20

About 2,3-dihydroxypropyl 2,3-dioxoicos-6-enoate

2,3-dihydroxypropyl 2,3-dioxoicos-6-enoate (PubChem CID 90924591) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2,3-dioxoicos-6-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2,3-dioxoicos-6-enoate
PubChem CID90924591
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name2,3-dihydroxypropyl 2,3-dioxoicos-6-enoate
SMILESCCCCCCCCCCCCCC=CCCC(=O)C(=O)C(=O)OCC(O)CO
InChIInChI=1S/C23H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)22(27)23(28)29-19-20(25)18-24/h14-15,20,24-25H,2-13,16-19H2,1H3
InChIKeyAYJWNVQEHXFUCJ-UHFFFAOYSA-N
XLogP4.06
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2,3-dioxoicos-6-enoate?
The IUPAC name of 2,3-dihydroxypropyl 2,3-dioxoicos-6-enoate (CID 90924591) is 2,3-dihydroxypropyl 2,3-dioxoicos-6-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2,3-dioxoicos-6-enoate?
The canonical SMILES for 2,3-dihydroxypropyl 2,3-dioxoicos-6-enoate is CCCCCCCCCCCCCC=CCCC(=O)C(=O)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2,3-dioxoicos-6-enoate?
The InChIKey is AYJWNVQEHXFUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)22(27)23(28)29-19-20(25)18-24/h14-15,20,24-25H,2-13,16-19H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 2,3-dioxoicos-6-enoate?
2,3-dihydroxypropyl 2,3-dioxoicos-6-enoate has a molecular weight of 412.57 g/mol, XLogP of 4.06, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2,3-dioxoicos-6-enoate is sourced from PubChem (CID 90924591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).