3-[(6Z,9Z,12Z)-docosa-6,9,12-trienyl]-5-hydroxy-5-methylfuran-2-one

C27H44O3 — CID 23425573

IUPAC3-[(6Z,9Z,12Z)-docosa-6,9,12-trienyl]-5-hydroxy-5-methylfuran-2-one
SMILESCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC1=CC(C)(O)OC1=O
InChIInChI=1S/C27H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-24-27(2,29)30-26(25)28/h11-12,14-15,17-18,24,29H,3-10,13,16,19-23H2,1-2H3/b12-11-,15-14-,18-17-
InChIKeyJVTMISSEQVWUHD-IHDWIWDKSA-N
MW416.65 g/mol
LogP7.72
Rot. Bonds18

About 3-[(6Z,9Z,12Z)-docosa-6,9,12-trienyl]-5-hydroxy-5-methylfuran-2-one

3-[(6Z,9Z,12Z)-docosa-6,9,12-trienyl]-5-hydroxy-5-methylfuran-2-one (PubChem CID 23425573) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is 3-[(6Z,9Z,12Z)-docosa-6,9,12-trienyl]-5-hydroxy-5-methylfuran-2-one.

Molecular Properties

Compound Name3-[(6Z,9Z,12Z)-docosa-6,9,12-trienyl]-5-hydroxy-5-methylfuran-2-one
PubChem CID23425573
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name3-[(6Z,9Z,12Z)-docosa-6,9,12-trienyl]-5-hydroxy-5-methylfuran-2-one
SMILESCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC1=CC(C)(O)OC1=O
InChIInChI=1S/C27H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-24-27(2,29)30-26(25)28/h11-12,14-15,17-18,24,29H,3-10,13,16,19-23H2,1-2H3/b12-11-,15-14-,18-17-
InChIKeyJVTMISSEQVWUHD-IHDWIWDKSA-N
XLogP7.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.72
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'}

Analyze 3-[(6Z,9Z,12Z)-docosa-6,9,12-trienyl]-5-hydroxy-5-methylfuran-2-one with MolForge

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Related Compounds

4-[(8Z,11Z)-heptadeca-8,11-dienyl]-2H-furan-5-one
CID 67084512
(5S)-3-[(Z)-hex-1-enyl]-5-hydroxy-5-methylfuran-2-one
CID 162928954
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
(2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one
CID 10939489
hexadeca-3,6,9-triene
CID 56627141
(3Z,6Z,9Z,12Z)-henicosa-3,6,9,12-tetraene
CID 158472719
henicosa-3,6-diene
CID 72727393
(3Z,12Z,15Z)-tricosa-3,12,15-triene
CID 174109859
2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione
CID 132556062
3-hexadeca-7,10-dienyl-2-hydroxy-2H-furan-5-one
CID 54276647

Frequently Asked Questions

What is the IUPAC name of 3-[(6Z,9Z,12Z)-docosa-6,9,12-trienyl]-5-hydroxy-5-methylfuran-2-one?
The IUPAC name of 3-[(6Z,9Z,12Z)-docosa-6,9,12-trienyl]-5-hydroxy-5-methylfuran-2-one (CID 23425573) is 3-[(6Z,9Z,12Z)-docosa-6,9,12-trienyl]-5-hydroxy-5-methylfuran-2-one.
What is the SMILES notation for 3-[(6Z,9Z,12Z)-docosa-6,9,12-trienyl]-5-hydroxy-5-methylfuran-2-one?
The canonical SMILES for 3-[(6Z,9Z,12Z)-docosa-6,9,12-trienyl]-5-hydroxy-5-methylfuran-2-one is CCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC1=CC(C)(O)OC1=O.
What is the InChIKey of 3-[(6Z,9Z,12Z)-docosa-6,9,12-trienyl]-5-hydroxy-5-methylfuran-2-one?
The InChIKey is JVTMISSEQVWUHD-IHDWIWDKSA-N. The full InChI is InChI=1S/C27H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-24-27(2,29)30-26(25)28/h11-12,14-15,17-18,24,29H,3-10,13,16,19-23H2,1-2H3/b12-11-,15-14-,18-17-.
What are the key properties of 3-[(6Z,9Z,12Z)-docosa-6,9,12-trienyl]-5-hydroxy-5-methylfuran-2-one?
3-[(6Z,9Z,12Z)-docosa-6,9,12-trienyl]-5-hydroxy-5-methylfuran-2-one has a molecular weight of 416.65 g/mol, XLogP of 7.72, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6Z,9Z,12Z)-docosa-6,9,12-trienyl]-5-hydroxy-5-methylfuran-2-one is sourced from PubChem (CID 23425573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).