(3E,5S,6Z,8S,9Z,14S)-8-methoxy-14-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-5-olate

C15H21O4- — CID 166444958

IUPAC(3E,5S,6Z,8S,9Z,14S)-8-methoxy-14-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-5-olate
SMILESCO[C@H]1/C=C\CCC[C@H](C)OC(=O)/C=C/[C@@H]([O-])/C=C\1
InChIInChI=1S/C15H21O4/c1-12-6-4-3-5-7-14(18-2)10-8-13(16)9-11-15(17)19-12/h5,7-14H,3-4,6H2,1-2H3/q-1/b7-5-,10-8-,11-9+/t12-,13-,14-/m0/s1
InChIKeyODTOHFVRKDUCGY-YGJWGCTESA-N
MW265.33 g/mol
LogP1.51
Rot. Bonds1

About (3E,5S,6Z,8S,9Z,14S)-8-methoxy-14-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-5-olate

(3E,5S,6Z,8S,9Z,14S)-8-methoxy-14-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-5-olate (PubChem CID 166444958) has the molecular formula C15H21O4- and a molecular weight of 265.33 g/mol. Its IUPAC name is (3E,5S,6Z,8S,9Z,14S)-8-methoxy-14-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-5-olate.

Molecular Properties

Compound Name(3E,5S,6Z,8S,9Z,14S)-8-methoxy-14-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-5-olate
PubChem CID166444958
Molecular FormulaC15H21O4-
Molecular Weight265.33 g/mol
Exact Mass265.14
IUPAC Name(3E,5S,6Z,8S,9Z,14S)-8-methoxy-14-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-5-olate
SMILESCO[C@H]1/C=C\CCC[C@H](C)OC(=O)/C=C/[C@@H]([O-])/C=C\1
InChIInChI=1S/C15H21O4/c1-12-6-4-3-5-7-14(18-2)10-8-13(16)9-11-15(17)19-12/h5,7-14H,3-4,6H2,1-2H3/q-1/b7-5-,10-8-,11-9+/t12-,13-,14-/m0/s1
InChIKeyODTOHFVRKDUCGY-YGJWGCTESA-N
XLogP1.51
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,4-decadienoate, (2E,4Z)-
CID 5281162
Ethyl (E)-2-heptenoate
CID 5358363
2-Nonenoic acid gamma-lactone
CID 89559
Ethyl 2-decenoate, (2E)-
CID 5463904
Massoia Lactone
CID 642793
Methyl oct-2-enoate
CID 5364532
5-HYDROXY-2-DODECENOIC ACID delta-LACTONE
CID 61834
Hexyl 2-hexenoate, (2E)-
CID 6435861
2,4-Decadienoic acid, ethyl ester, (2E,4E)-
CID 5371455
Ethyl 2-octenoate, (2E)-
CID 5364399
Propyl 2,4-decadienoate, (2E,4E)-
CID 5362592
Butyl 2-decenoate
CID 5463906

Frequently Asked Questions

What is the IUPAC name of (3E,5S,6Z,8S,9Z,14S)-8-methoxy-14-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-5-olate?
The IUPAC name of (3E,5S,6Z,8S,9Z,14S)-8-methoxy-14-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-5-olate (CID 166444958) is (3E,5S,6Z,8S,9Z,14S)-8-methoxy-14-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-5-olate.
What is the SMILES notation for (3E,5S,6Z,8S,9Z,14S)-8-methoxy-14-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-5-olate?
The canonical SMILES for (3E,5S,6Z,8S,9Z,14S)-8-methoxy-14-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-5-olate is CO[C@H]1/C=C\CCC[C@H](C)OC(=O)/C=C/[C@@H]([O-])/C=C\1.
What is the InChIKey of (3E,5S,6Z,8S,9Z,14S)-8-methoxy-14-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-5-olate?
The InChIKey is ODTOHFVRKDUCGY-YGJWGCTESA-N. The full InChI is InChI=1S/C15H21O4/c1-12-6-4-3-5-7-14(18-2)10-8-13(16)9-11-15(17)19-12/h5,7-14H,3-4,6H2,1-2H3/q-1/b7-5-,10-8-,11-9+/t12-,13-,14-/m0/s1.
What are the key properties of (3E,5S,6Z,8S,9Z,14S)-8-methoxy-14-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-5-olate?
(3E,5S,6Z,8S,9Z,14S)-8-methoxy-14-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-5-olate has a molecular weight of 265.33 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,6Z,8S,9Z,14S)-8-methoxy-14-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-5-olate is sourced from PubChem (CID 166444958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).