methyl (5Z,8E,10E)-12-acetyloxydodeca-5,8,10-trienoate

C15H22O4 — CID 171120549

IUPACmethyl (5Z,8E,10E)-12-acetyloxydodeca-5,8,10-trienoate
SMILESCOC(=O)CCC/C=C\C/C=C/C=C/COC(C)=O
InChIInChI=1S/C15H22O4/c1-14(16)19-13-11-9-7-5-3-4-6-8-10-12-15(17)18-2/h4-7,9,11H,3,8,10,12-13H2,1-2H3/b6-4-,7-5+,11-9+
InChIKeyDSVPGFNPLBCDKT-YIFOVFFASA-N
MW266.34 g/mol
LogP2.95
Rot. Bonds9

About methyl (5Z,8E,10E)-12-acetyloxydodeca-5,8,10-trienoate

methyl (5Z,8E,10E)-12-acetyloxydodeca-5,8,10-trienoate (PubChem CID 171120549) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl (5Z,8E,10E)-12-acetyloxydodeca-5,8,10-trienoate.

Molecular Properties

Compound Namemethyl (5Z,8E,10E)-12-acetyloxydodeca-5,8,10-trienoate
PubChem CID171120549
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namemethyl (5Z,8E,10E)-12-acetyloxydodeca-5,8,10-trienoate
SMILESCOC(=O)CCC/C=C\C/C=C/C=C/COC(C)=O
InChIInChI=1S/C15H22O4/c1-14(16)19-13-11-9-7-5-3-4-6-8-10-12-15(17)18-2/h4-7,9,11H,3,8,10,12-13H2,1-2H3/b6-4-,7-5+,11-9+
InChIKeyDSVPGFNPLBCDKT-YIFOVFFASA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.95
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

trans-2-HEXENYL BUTYRATE
CID 5352461
2-Hexenyl hexanoate, (2E)-
CID 5352973
pent-2-Enyl hexanoate, (2Z)-
CID 5363141
Geranyl valerate
CID 5365850
2-Octen-1-yl butyrate, (2E)-
CID 5362591
Hex-2-enyl butyrate
CID 104485
2-Hexenyl pentanoate, (2E)-
CID 5352974
Neryl valerate
CID 6436375
2E,4E-Octadienyl acetate
CID 5363495
Hex-2-enyl hexanoate
CID 92572
(5S)-5-[(1E,3E,5E,7E)-deca-1,3,5,7-tetraenyl]oxolan-2-one
CID 162655447
1-Ethylhexyl propylphosphonofluoridoate
CID 6436647

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8E,10E)-12-acetyloxydodeca-5,8,10-trienoate?
The IUPAC name of methyl (5Z,8E,10E)-12-acetyloxydodeca-5,8,10-trienoate (CID 171120549) is methyl (5Z,8E,10E)-12-acetyloxydodeca-5,8,10-trienoate.
What is the SMILES notation for methyl (5Z,8E,10E)-12-acetyloxydodeca-5,8,10-trienoate?
The canonical SMILES for methyl (5Z,8E,10E)-12-acetyloxydodeca-5,8,10-trienoate is COC(=O)CCC/C=C\C/C=C/C=C/COC(C)=O.
What is the InChIKey of methyl (5Z,8E,10E)-12-acetyloxydodeca-5,8,10-trienoate?
The InChIKey is DSVPGFNPLBCDKT-YIFOVFFASA-N. The full InChI is InChI=1S/C15H22O4/c1-14(16)19-13-11-9-7-5-3-4-6-8-10-12-15(17)18-2/h4-7,9,11H,3,8,10,12-13H2,1-2H3/b6-4-,7-5+,11-9+.
What are the key properties of methyl (5Z,8E,10E)-12-acetyloxydodeca-5,8,10-trienoate?
methyl (5Z,8E,10E)-12-acetyloxydodeca-5,8,10-trienoate has a molecular weight of 266.34 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8E,10E)-12-acetyloxydodeca-5,8,10-trienoate is sourced from PubChem (CID 171120549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).