[6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2E,4E)-4,6-dimethyldodeca-2,4-dienoate

C22H32O4 — CID 139266805

IUPAC[6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2E,4E)-4,6-dimethyldodeca-2,4-dienoate
SMILESC/C=C/C1OC(=O)C=CC1OC(=O)/C=C/C(C)=C/C(C)CCCCCC
InChIInChI=1S/C22H32O4/c1-5-7-8-9-11-17(3)16-18(4)12-14-21(23)26-20-13-15-22(24)25-19(20)10-6-2/h6,10,12-17,19-20H,5,7-9,11H2,1-4H3/b10-6+,14-12+,18-16+
InChIKeyCQTZIHSZGZYODO-VJBRUVFXSA-N
MW360.49 g/mol
LogP5.06
Rot. Bonds10

About [6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2E,4E)-4,6-dimethyldodeca-2,4-dienoate

[6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2E,4E)-4,6-dimethyldodeca-2,4-dienoate (PubChem CID 139266805) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2E,4E)-4,6-dimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Name[6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2E,4E)-4,6-dimethyldodeca-2,4-dienoate
PubChem CID139266805
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2E,4E)-4,6-dimethyldodeca-2,4-dienoate
SMILESC/C=C/C1OC(=O)C=CC1OC(=O)/C=C/C(C)=C/C(C)CCCCCC
InChIInChI=1S/C22H32O4/c1-5-7-8-9-11-17(3)16-18(4)12-14-21(23)26-20-13-15-22(24)25-19(20)10-6-2/h6,10,12-17,19-20H,5,7-9,11H2,1-4H3/b10-6+,14-12+,18-16+
InChIKeyCQTZIHSZGZYODO-VJBRUVFXSA-N
XLogP5.06
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 ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Rasfonin
CID 11259090
2-Methylpropyl (2E,4E)-3,7,11-trimethyl-2,4-dodecadienoate
CID 14923836
ethyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate
CID 21437584
propan-2-yl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
CID 21437588
butan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 21437623
propyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 21437688
propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 21437691
ethyl (2E,4E)-10-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21522924
methyl (2E,4E,6S)-4,6-dimethylhexadeca-2,4-dienoate
CID 10891737
[(2R,3E,5E,7E,9E)-2-acetyloxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trienyl] acetate
CID 11825223
2-(2-methoxyethoxy)ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 44264672
propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4,11-trienoate
CID 44283584

Frequently Asked Questions

What is the IUPAC name of [6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2E,4E)-4,6-dimethyldodeca-2,4-dienoate?
The IUPAC name of [6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2E,4E)-4,6-dimethyldodeca-2,4-dienoate (CID 139266805) is [6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2E,4E)-4,6-dimethyldodeca-2,4-dienoate.
What is the SMILES notation for [6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2E,4E)-4,6-dimethyldodeca-2,4-dienoate?
The canonical SMILES for [6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2E,4E)-4,6-dimethyldodeca-2,4-dienoate is C/C=C/C1OC(=O)C=CC1OC(=O)/C=C/C(C)=C/C(C)CCCCCC.
What is the InChIKey of [6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2E,4E)-4,6-dimethyldodeca-2,4-dienoate?
The InChIKey is CQTZIHSZGZYODO-VJBRUVFXSA-N. The full InChI is InChI=1S/C22H32O4/c1-5-7-8-9-11-17(3)16-18(4)12-14-21(23)26-20-13-15-22(24)25-19(20)10-6-2/h6,10,12-17,19-20H,5,7-9,11H2,1-4H3/b10-6+,14-12+,18-16+.
What are the key properties of [6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2E,4E)-4,6-dimethyldodeca-2,4-dienoate?
[6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2E,4E)-4,6-dimethyldodeca-2,4-dienoate has a molecular weight of 360.49 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-2-[(E)-prop-1-enyl]-2,3-dihydropyran-3-yl] (2E,4E)-4,6-dimethyldodeca-2,4-dienoate is sourced from PubChem (CID 139266805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).