(3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione

C15H20O4 — CID 134157703

IUPAC(3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione
SMILESCO[C@H]1/C=C\CCC[C@H](C)OC(=O)/C=C/C(=O)/C=C\1
InChIInChI=1S/C15H20O4/c1-12-6-4-3-5-7-14(18-2)10-8-13(16)9-11-15(17)19-12/h5,7-12,14H,3-4,6H2,1-2H3/b7-5-,10-8-,11-9+/t12-,14-/m0/s1
InChIKeyBQQWKSGWJXFBOC-GSMSHAAVSA-N
MW264.32 g/mol
LogP2.35
Rot. Bonds1

About (3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione

(3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione (PubChem CID 134157703) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione.

Molecular Properties

Compound Name(3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione
PubChem CID134157703
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione
SMILESCO[C@H]1/C=C\CCC[C@H](C)OC(=O)/C=C/C(=O)/C=C\1
InChIInChI=1S/C15H20O4/c1-12-6-4-3-5-7-14(18-2)10-8-13(16)9-11-15(17)19-12/h5,7-12,14H,3-4,6H2,1-2H3/b7-5-,10-8-,11-9+/t12-,14-/m0/s1
InChIKeyBQQWKSGWJXFBOC-GSMSHAAVSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione?
The IUPAC name of (3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione (CID 134157703) is (3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione.
What is the SMILES notation for (3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione?
The canonical SMILES for (3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione is CO[C@H]1/C=C\CCC[C@H](C)OC(=O)/C=C/C(=O)/C=C\1.
What is the InChIKey of (3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione?
The InChIKey is BQQWKSGWJXFBOC-GSMSHAAVSA-N. The full InChI is InChI=1S/C15H20O4/c1-12-6-4-3-5-7-14(18-2)10-8-13(16)9-11-15(17)19-12/h5,7-12,14H,3-4,6H2,1-2H3/b7-5-,10-8-,11-9+/t12-,14-/m0/s1.
What are the key properties of (3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione?
(3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione has a molecular weight of 264.32 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6Z,8S,9Z,14S)-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-triene-2,5-dione is sourced from PubChem (CID 134157703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).