3-[(8Z,11Z)-hexadeca-8,11-dienyl]-5-methylidenefuran-2-one

C21H32O2 — CID 102427198

IUPAC3-[(8Z,11Z)-hexadeca-8,11-dienyl]-5-methylidenefuran-2-one
SMILESC=C1C=C(CCCCCCC/C=C\C/C=C\CCCC)C(=O)O1
InChIInChI=1S/C21H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(2)23-21(20)22/h6-7,9-10,18H,2-5,8,11-17H2,1H3/b7-6-,10-9-
InChIKeyOFIYDTXDCYKLAH-HZJYTTRNSA-N
MW316.49 g/mol
LogP6.41
Rot. Bonds13

About 3-[(8Z,11Z)-hexadeca-8,11-dienyl]-5-methylidenefuran-2-one

3-[(8Z,11Z)-hexadeca-8,11-dienyl]-5-methylidenefuran-2-one (PubChem CID 102427198) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 3-[(8Z,11Z)-hexadeca-8,11-dienyl]-5-methylidenefuran-2-one.

Molecular Properties

Compound Name3-[(8Z,11Z)-hexadeca-8,11-dienyl]-5-methylidenefuran-2-one
PubChem CID102427198
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name3-[(8Z,11Z)-hexadeca-8,11-dienyl]-5-methylidenefuran-2-one
SMILESC=C1C=C(CCCCCCC/C=C\C/C=C\CCCC)C(=O)O1
InChIInChI=1S/C21H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(2)23-21(20)22/h6-7,9-10,18H,2-5,8,11-17H2,1H3/b7-6-,10-9-
InChIKeyOFIYDTXDCYKLAH-HZJYTTRNSA-N
XLogP6.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Epoxymurin-A
CID 5281161
Muricadienin
CID 101949818
Sch 419560
CID 54710733
Epomusenin A
CID 10507050
Tenuifolide B
CID 44557421
3-Hexyl-6-pentyl-4-hydroxyl-2h-pyran-2-one
CID 54678993
Squamostanal A
CID 85308895
Reticulatamone
CID 85315312
Epomusenin B
CID 10698082
Muridienin 3
CID 131751209
Muridienin 2
CID 131751211
3-(15,16-Epoxy-11-triacontenyl)-5-methyl-2(5H)-furanone
CID 131751513

Frequently Asked Questions

What is the IUPAC name of 3-[(8Z,11Z)-hexadeca-8,11-dienyl]-5-methylidenefuran-2-one?
The IUPAC name of 3-[(8Z,11Z)-hexadeca-8,11-dienyl]-5-methylidenefuran-2-one (CID 102427198) is 3-[(8Z,11Z)-hexadeca-8,11-dienyl]-5-methylidenefuran-2-one.
What is the SMILES notation for 3-[(8Z,11Z)-hexadeca-8,11-dienyl]-5-methylidenefuran-2-one?
The canonical SMILES for 3-[(8Z,11Z)-hexadeca-8,11-dienyl]-5-methylidenefuran-2-one is C=C1C=C(CCCCCCC/C=C\C/C=C\CCCC)C(=O)O1.
What is the InChIKey of 3-[(8Z,11Z)-hexadeca-8,11-dienyl]-5-methylidenefuran-2-one?
The InChIKey is OFIYDTXDCYKLAH-HZJYTTRNSA-N. The full InChI is InChI=1S/C21H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(2)23-21(20)22/h6-7,9-10,18H,2-5,8,11-17H2,1H3/b7-6-,10-9-.
What are the key properties of 3-[(8Z,11Z)-hexadeca-8,11-dienyl]-5-methylidenefuran-2-one?
3-[(8Z,11Z)-hexadeca-8,11-dienyl]-5-methylidenefuran-2-one has a molecular weight of 316.49 g/mol, XLogP of 6.41, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8Z,11Z)-hexadeca-8,11-dienyl]-5-methylidenefuran-2-one is sourced from PubChem (CID 102427198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).