(7E,9S,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione

C16H24O4 — CID 58516356

IUPAC(7E,9S,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione
SMILESCO[C@H]1/C=C/CCCCC(=O)OC/C(C)=C\C(C)C1=O
InChIInChI=1S/C16H24O4/c1-12-10-13(2)16(18)14(19-3)8-6-4-5-7-9-15(17)20-11-12/h6,8,10,13-14H,4-5,7,9,11H2,1-3H3/b8-6+,12-10-/t13?,14-/m0/s1
InChIKeyGJBNDYQBDJDVGD-UFLAWHFLSA-N
MW280.36 g/mol
LogP2.83
Rot. Bonds1

About (7E,9S,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione

(7E,9S,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione (PubChem CID 58516356) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (7E,9S,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione.

Molecular Properties

Compound Name(7E,9S,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione
PubChem CID58516356
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(7E,9S,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione
SMILESCO[C@H]1/C=C/CCCCC(=O)OC/C(C)=C\C(C)C1=O
InChIInChI=1S/C16H24O4/c1-12-10-13(2)16(18)14(19-3)8-6-4-5-7-9-15(17)20-11-12/h6,8,10,13-14H,4-5,7,9,11H2,1-3H3/b8-6+,12-10-/t13?,14-/m0/s1
InChIKeyGJBNDYQBDJDVGD-UFLAWHFLSA-N
XLogP2.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.83
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 (7E,9S,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione?
The IUPAC name of (7E,9S,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione (CID 58516356) is (7E,9S,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione.
What is the SMILES notation for (7E,9S,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione?
The canonical SMILES for (7E,9S,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione is CO[C@H]1/C=C/CCCCC(=O)OC/C(C)=C\C(C)C1=O.
What is the InChIKey of (7E,9S,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione?
The InChIKey is GJBNDYQBDJDVGD-UFLAWHFLSA-N. The full InChI is InChI=1S/C16H24O4/c1-12-10-13(2)16(18)14(19-3)8-6-4-5-7-9-15(17)20-11-12/h6,8,10,13-14H,4-5,7,9,11H2,1-3H3/b8-6+,12-10-/t13?,14-/m0/s1.
What are the key properties of (7E,9S,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione?
(7E,9S,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione has a molecular weight of 280.36 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9S,12Z)-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-diene-2,10-dione is sourced from PubChem (CID 58516356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).