2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one

C24H38O4 — CID 74333690

IUPAC2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
SMILESCCCCCCCCCCCC1CC(O)CC2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-22-18-21(26)19-24(27-22)17-16-23(28-24)14-12-20(25)13-15-23/h12-15,21-22,26H,2-11,16-19H2,1H3
InChIKeyPDRKXTBGPRXZHI-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.39
Rot. Bonds10

About 2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one

2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one (PubChem CID 74333690) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one.

Molecular Properties

Compound Name2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
PubChem CID74333690
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
SMILESCCCCCCCCCCCC1CC(O)CC2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-22-18-21(26)19-24(27-22)17-16-23(28-24)14-12-20(25)13-15-23/h12-15,21-22,26H,2-11,16-19H2,1H3
InChIKeyPDRKXTBGPRXZHI-UHFFFAOYSA-N
XLogP5.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one?
The IUPAC name of 2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one (CID 74333690) is 2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one.
What is the SMILES notation for 2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one?
The canonical SMILES for 2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one is CCCCCCCCCCCC1CC(O)CC2(CCC3(C=CC(=O)C=C3)O2)O1.
What is the InChIKey of 2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one?
The InChIKey is PDRKXTBGPRXZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-22-18-21(26)19-24(27-22)17-16-23(28-24)14-12-20(25)13-15-23/h12-15,21-22,26H,2-11,16-19H2,1H3.
What are the key properties of 2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one?
2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one has a molecular weight of 390.56 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one is sourced from PubChem (CID 74333690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).