13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one

C20H28O3 — CID 162994880

IUPAC13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one
SMILESCC(C)=CC(O)C(=O)C(C)=CCCC(C)=CCCc1ccoc1
InChIInChI=1S/C20H28O3/c1-15(2)13-19(21)20(22)17(4)9-5-7-16(3)8-6-10-18-11-12-23-14-18/h8-9,11-14,19,21H,5-7,10H2,1-4H3
InChIKeyWPDRZTAEVYOWCO-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.78
Rot. Bonds9

About 13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one

13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one (PubChem CID 162994880) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one.

Molecular Properties

Compound Name13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one
PubChem CID162994880
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one
SMILESCC(C)=CC(O)C(=O)C(C)=CCCC(C)=CCCc1ccoc1
InChIInChI=1S/C20H28O3/c1-15(2)13-19(21)20(22)17(4)9-5-7-16(3)8-6-10-18-11-12-23-14-18/h8-9,11-14,19,21H,5-7,10H2,1-4H3
InChIKeyWPDRZTAEVYOWCO-UHFFFAOYSA-N
XLogP4.78
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan
CID 5316534
3-(4,8,12,16-tetramethylhenicosa-3,7,11,15,19-pentaenyl)furan
CID 123177359
3-[(3E,7E,11E,15E,19E)-4,8,12,16,20,22-hexamethyltricosa-3,7,11,15,19,21-hexaenyl]furan
CID 89431414
3-(4,8,12,16,20-pentamethylhenicosa-3,7,11,15-tetraenyl)furan
CID 123833340
3-[(3E,7E,11E,15E,19E)-4,8,12,16,20-pentamethyltetracosa-3,7,11,15,19-pentaen-23-ynyl]furan
CID 89431367
3-[(3E,7E,11E)-8,12,16-trimethylheptadeca-3,7,11,15-tetraenyl]furan
CID 54588647
3-(4,8,12,16-tetramethylicosa-3,7,11,15,18-pentaenyl)furan
CID 123271436
3-(4,8-dimethylpentadeca-3,7-dienyl)furan
CID 74218572
3-(4,8,12,16-tetramethylnonadeca-3,7,11,15-tetraen-18-ynyl)furan
CID 123470713
(2Z,7E,11E)-14-(furan-3-yl)-3-(hydroxymethyl)-7,11-dimethyltetradeca-2,7,11-trienoic acid
CID 25158445
(3E,7E)-1,11-bis(furan-3-yl)-4,8-dimethylundeca-3,7-dien-6-one
CID 15625486
4-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]thiomorpholine
CID 155811540

Frequently Asked Questions

What is the IUPAC name of 13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one?
The IUPAC name of 13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one (CID 162994880) is 13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one.
What is the SMILES notation for 13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one?
The canonical SMILES for 13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one is CC(C)=CC(O)C(=O)C(C)=CCCC(C)=CCCc1ccoc1.
What is the InChIKey of 13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one?
The InChIKey is WPDRZTAEVYOWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-15(2)13-19(21)20(22)17(4)9-5-7-16(3)8-6-10-18-11-12-23-14-18/h8-9,11-14,19,21H,5-7,10H2,1-4H3.
What are the key properties of 13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one?
13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one has a molecular weight of 316.44 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(furan-3-yl)-4-hydroxy-2,6,10-trimethyltrideca-2,6,10-trien-5-one is sourced from PubChem (CID 162994880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).