1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one

C21H30O2 — CID 69178504

IUPAC1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(=O)c1ccco1
InChIInChI=1S/C21H30O2/c1-17(2)9-5-10-18(3)11-6-12-19(4)13-7-14-20(22)21-15-8-16-23-21/h8-9,11,13,15-16H,5-7,10,12,14H2,1-4H3
InChIKeyVWJOEZCAPGHCSC-UHFFFAOYSA-N
MW314.47 g/mol
LogP6.66
Rot. Bonds10

About 1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one

1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one (PubChem CID 69178504) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one.

Molecular Properties

Compound Name1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one
PubChem CID69178504
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(=O)c1ccco1
InChIInChI=1S/C21H30O2/c1-17(2)9-5-10-18(3)11-6-12-19(4)13-7-14-20(22)21-15-8-16-23-21/h8-9,11,13,15-16H,5-7,10,12,14H2,1-4H3
InChIKeyVWJOEZCAPGHCSC-UHFFFAOYSA-N
XLogP6.66
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one with MolForge

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Related Compounds

2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]furan
CID 170313495
S-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate
CID 11807557
2-[(3E)-4,8-dimethylnona-1,3,7-trienyl]furan
CID 162340732
ethane;1-(furan-2-yl)butane-1,3-dione
CID 145463409
1-(furan-2-yl)undecan-1-one
CID 15721327
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan
CID 5316534
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
4-bromo-1-(furan-2-yl)butan-1-one
CID 3503830
6-(furan-2-yl)-6-oxohexanoic acid
CID 96622261
calcium;1-(furan-2-yl)butane-1,3-dione;hydride
CID 173386868

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one?
The IUPAC name of 1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one (CID 69178504) is 1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one.
What is the SMILES notation for 1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one?
The canonical SMILES for 1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one is CC(C)=CCCC(C)=CCCC(C)=CCCC(=O)c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one?
The InChIKey is VWJOEZCAPGHCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-17(2)9-5-10-18(3)11-6-12-19(4)13-7-14-20(22)21-15-8-16-23-21/h8-9,11,13,15-16H,5-7,10,12,14H2,1-4H3.
What are the key properties of 1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one?
1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one has a molecular weight of 314.47 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one is sourced from PubChem (CID 69178504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).