4-hydroxy-3-icos-19-en-11-ynyl-5-methylidenefuran-2-one

C25H38O3 — CID 155530561

IUPAC4-hydroxy-3-icos-19-en-11-ynyl-5-methylidenefuran-2-one
SMILESC=CCCCCCCC#CCCCCCCCCCCC1=C(O)C(=C)OC1=O
InChIInChI=1S/C25H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h3,26H,1-2,4-9,12-21H2
InChIKeyLXFGLBCGRKKMRK-UHFFFAOYSA-N
MW386.58 g/mol
LogP7.30
Rot. Bonds16

About 4-hydroxy-3-icos-19-en-11-ynyl-5-methylidenefuran-2-one

4-hydroxy-3-icos-19-en-11-ynyl-5-methylidenefuran-2-one (PubChem CID 155530561) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is 4-hydroxy-3-icos-19-en-11-ynyl-5-methylidenefuran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-icos-19-en-11-ynyl-5-methylidenefuran-2-one
PubChem CID155530561
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name4-hydroxy-3-icos-19-en-11-ynyl-5-methylidenefuran-2-one
SMILESC=CCCCCCCC#CCCCCCCCCCCC1=C(O)C(=C)OC1=O
InChIInChI=1S/C25H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h3,26H,1-2,4-9,12-21H2
InChIKeyLXFGLBCGRKKMRK-UHFFFAOYSA-N
XLogP7.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-icos-19-en-11-ynyl-5-methylidenefuran-2-one?
The IUPAC name of 4-hydroxy-3-icos-19-en-11-ynyl-5-methylidenefuran-2-one (CID 155530561) is 4-hydroxy-3-icos-19-en-11-ynyl-5-methylidenefuran-2-one.
What is the SMILES notation for 4-hydroxy-3-icos-19-en-11-ynyl-5-methylidenefuran-2-one?
The canonical SMILES for 4-hydroxy-3-icos-19-en-11-ynyl-5-methylidenefuran-2-one is C=CCCCCCCC#CCCCCCCCCCCC1=C(O)C(=C)OC1=O.
What is the InChIKey of 4-hydroxy-3-icos-19-en-11-ynyl-5-methylidenefuran-2-one?
The InChIKey is LXFGLBCGRKKMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-24(26)22(2)28-25(23)27/h3,26H,1-2,4-9,12-21H2.
What are the key properties of 4-hydroxy-3-icos-19-en-11-ynyl-5-methylidenefuran-2-one?
4-hydroxy-3-icos-19-en-11-ynyl-5-methylidenefuran-2-one has a molecular weight of 386.58 g/mol, XLogP of 7.30, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-icos-19-en-11-ynyl-5-methylidenefuran-2-one is sourced from PubChem (CID 155530561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).