[5-oxo-4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2H-furan-2-yl] acetate

C22H32O4 — CID 14159810

IUPAC[5-oxo-4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2H-furan-2-yl] acetate
SMILESCC(=O)OC1C=C(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O1
InChIInChI=1S/C22H32O4/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20-15-21(25-19(5)23)26-22(20)24/h9,11,13,15,21H,6-8,10,12,14H2,1-5H3/b17-11+,18-13+
InChIKeyRKRFHXVVRCHNSV-OUBUNXTGSA-N
MW360.49 g/mol
LogP5.56
Rot. Bonds10

About [5-oxo-4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2H-furan-2-yl] acetate

[5-oxo-4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2H-furan-2-yl] acetate (PubChem CID 14159810) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [5-oxo-4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2H-furan-2-yl] acetate.

Molecular Properties

Compound Name[5-oxo-4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2H-furan-2-yl] acetate
PubChem CID14159810
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[5-oxo-4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2H-furan-2-yl] acetate
SMILESCC(=O)OC1C=C(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O1
InChIInChI=1S/C22H32O4/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20-15-21(25-19(5)23)26-22(20)24/h9,11,13,15,21H,6-8,10,12,14H2,1-5H3/b17-11+,18-13+
InChIKeyRKRFHXVVRCHNSV-OUBUNXTGSA-N
XLogP5.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-oxo-4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2H-furan-2-yl] acetate with MolForge

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Related Compounds

(2R)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 164611225
(2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 164611940
(2E,5E,9E)-2-[(E)-3-[(2S)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal
CID 164614495
(2E,5E,9E)-2-[(E)-3-(2-methoxy-5-oxo-2H-furan-3-yl)prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal
CID 164615639
(2E,5E,9E)-2-[(E)-3-[(2R)-2-methoxy-5-oxo-2H-furan-3-yl]prop-2-enylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal
CID 164621714
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methyl-2H-furan-5-one
CID 155548228
4-(2,6-dimethoxyoxan-4-yl)-2H-furan-5-one
CID 162885463
methyl 2,6,10-trimethyl-13-(5-oxo-2H-furan-3-yl)trideca-2,6,10-trienoate
CID 162932590
(1S,4Z,8E)-4,8,12-trimethyl-2,14-dioxabicyclo[9.3.0]tetradeca-4,8,11-trien-13-one
CID 163026020
[(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate
CID 163092781
ethyl (4E,8E)-4,8-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
CID 14214227
diethyl (E)-2-propylbut-2-enedioate
CID 12508253

Frequently Asked Questions

What is the IUPAC name of [5-oxo-4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2H-furan-2-yl] acetate?
The IUPAC name of [5-oxo-4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2H-furan-2-yl] acetate (CID 14159810) is [5-oxo-4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2H-furan-2-yl] acetate.
What is the SMILES notation for [5-oxo-4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2H-furan-2-yl] acetate?
The canonical SMILES for [5-oxo-4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2H-furan-2-yl] acetate is CC(=O)OC1C=C(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O1.
What is the InChIKey of [5-oxo-4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2H-furan-2-yl] acetate?
The InChIKey is RKRFHXVVRCHNSV-OUBUNXTGSA-N. The full InChI is InChI=1S/C22H32O4/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20-15-21(25-19(5)23)26-22(20)24/h9,11,13,15,21H,6-8,10,12,14H2,1-5H3/b17-11+,18-13+.
What are the key properties of [5-oxo-4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2H-furan-2-yl] acetate?
[5-oxo-4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2H-furan-2-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-4-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2H-furan-2-yl] acetate is sourced from PubChem (CID 14159810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).