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

C23H38O7 — CID 123962614

IUPAC[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13-trimethyltetradec-4-enoate
SMILESCC(=CCCC(=O)OCC(O)C1OC(=O)C(O)C1=O)CCCC(C)CCCC(C)C
InChIInChI=1S/C23H38O7/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-19(25)29-14-18(24)22-20(26)21(27)23(28)30-22/h12,15-16,18,21-22,24,27H,5-11,13-14H2,1-4H3
InChIKeyIWMFGIFOWVHVQM-UHFFFAOYSA-N
MW426.55 g/mol
LogP3.11
Rot. Bonds14

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

[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13-trimethyltetradec-4-enoate (PubChem CID 123962614) has the molecular formula C23H38O7 and a molecular weight of 426.55 g/mol. Its IUPAC name is [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13-trimethyltetradec-4-enoate.

Molecular Properties

Compound Name[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13-trimethyltetradec-4-enoate
PubChem CID123962614
Molecular FormulaC23H38O7
Molecular Weight426.55 g/mol
Exact Mass426.26
IUPAC Name[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13-trimethyltetradec-4-enoate
SMILESCC(=CCCC(=O)OCC(O)C1OC(=O)C(O)C1=O)CCCC(C)CCCC(C)C
InChIInChI=1S/C23H38O7/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-19(25)29-14-18(24)22-20(26)21(27)23(28)30-22/h12,15-16,18,21-22,24,27H,5-11,13-14H2,1-4H3
InChIKeyIWMFGIFOWVHVQM-UHFFFAOYSA-N
XLogP3.11
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.11
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'}

Analyze [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13-trimethyltetradec-4-enoate with MolForge

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Related Compounds

[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] hexadecanoate
CID 54481359
[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (4Z,8E,12E,16E,20E,24Z,28E,32Z,36E)-5,9,13,17,21,25,29,33,37,41-decamethyldotetraconta-4,8,12,16,20,24,28,32,36,40-decaenoate
CID 24837759
methyl (E,9R,13R)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840684
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] (E)-5,9,13,17-tetramethyloctadec-4-enoate
CID 89051937
2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate
CID 88939235
[(2S,3R)-2,3,4-trihydroxybutyl] 4,8,12-trimethyltridec-3-enoate
CID 141302471
bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
CID 173326109
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
methyl 4,8,12,16-tetramethylheptadec-3-enoate
CID 86672626
1,2-dihydroxy-7,11,15,19-tetramethylicos-6-en-3-one
CID 175351685
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CID 162895181

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13-trimethyltetradec-4-enoate?
The IUPAC name of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13-trimethyltetradec-4-enoate (CID 123962614) is [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13-trimethyltetradec-4-enoate.
What is the SMILES notation for [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13-trimethyltetradec-4-enoate?
The canonical SMILES for [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13-trimethyltetradec-4-enoate is CC(=CCCC(=O)OCC(O)C1OC(=O)C(O)C1=O)CCCC(C)CCCC(C)C.
What is the InChIKey of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13-trimethyltetradec-4-enoate?
The InChIKey is IWMFGIFOWVHVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O7/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-19(25)29-14-18(24)22-20(26)21(27)23(28)30-22/h12,15-16,18,21-22,24,27H,5-11,13-14H2,1-4H3.
What are the key properties of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13-trimethyltetradec-4-enoate?
[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13-trimethyltetradec-4-enoate has a molecular weight of 426.55 g/mol, XLogP of 3.11, 14 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-trimethyltetradec-4-enoate is sourced from PubChem (CID 123962614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).