[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13,17-tetramethyloctadec-4-enoate

C28H48O7 — CID 123669176

IUPAC[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13,17-tetramethyloctadec-4-enoate
SMILESCC(=CCCC(=O)OCC(O)C1OC(=O)C(O)C1=O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C28H48O7/c1-19(2)10-6-11-20(3)12-7-13-21(4)14-8-15-22(5)16-9-17-24(30)34-18-23(29)27-25(31)26(32)28(33)35-27/h16,19-21,23,26-27,29,32H,6-15,17-18H2,1-5H3
InChIKeyCPXKWBKXOJDJKM-UHFFFAOYSA-N
MW496.69 g/mol
LogP4.91
Rot. Bonds18

About [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13,17-tetramethyloctadec-4-enoate

[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13,17-tetramethyloctadec-4-enoate (PubChem CID 123669176) has the molecular formula C28H48O7 and a molecular weight of 496.69 g/mol. Its IUPAC name is [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13,17-tetramethyloctadec-4-enoate.

Molecular Properties

Compound Name[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13,17-tetramethyloctadec-4-enoate
PubChem CID123669176
Molecular FormulaC28H48O7
Molecular Weight496.69 g/mol
Exact Mass496.34
IUPAC Name[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13,17-tetramethyloctadec-4-enoate
SMILESCC(=CCCC(=O)OCC(O)C1OC(=O)C(O)C1=O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C28H48O7/c1-19(2)10-6-11-20(3)12-7-13-21(4)14-8-15-22(5)16-9-17-24(30)34-18-23(29)27-25(31)26(32)28(33)35-27/h16,19-21,23,26-27,29,32H,6-15,17-18H2,1-5H3
InChIKeyCPXKWBKXOJDJKM-UHFFFAOYSA-N
XLogP4.91
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.69
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13,17-tetramethyloctadec-4-enoate?
The IUPAC name of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13,17-tetramethyloctadec-4-enoate (CID 123669176) is [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13,17-tetramethyloctadec-4-enoate.
What is the SMILES notation for [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13,17-tetramethyloctadec-4-enoate?
The canonical SMILES for [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13,17-tetramethyloctadec-4-enoate is CC(=CCCC(=O)OCC(O)C1OC(=O)C(O)C1=O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13,17-tetramethyloctadec-4-enoate?
The InChIKey is CPXKWBKXOJDJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O7/c1-19(2)10-6-11-20(3)12-7-13-21(4)14-8-15-22(5)16-9-17-24(30)34-18-23(29)27-25(31)26(32)28(33)35-27/h16,19-21,23,26-27,29,32H,6-15,17-18H2,1-5H3.
What are the key properties of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13,17-tetramethyloctadec-4-enoate?
[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13,17-tetramethyloctadec-4-enoate has a molecular weight of 496.69 g/mol, XLogP of 4.91, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13,17-tetramethyloctadec-4-enoate is sourced from PubChem (CID 123669176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).