(3E,11E)-5,13-dibromo-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione

C16H22Br2O4 — CID 5372500

IUPAC(3E,11E)-5,13-dibromo-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
SMILESCC1CCC(Br)/C=C/C(=O)OC(C)CCC(Br)/C=C/C(=O)O1
InChIInChI=1S/C16H22Br2O4/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-14H,3-6H2,1-2H3/b9-7+,10-8+
InChIKeyLNCQFQKPKHAFEA-FIFLTTCUSA-N
MW438.16 g/mol
LogP4.06
Rot. Bonds

About (3E,11E)-5,13-dibromo-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione

(3E,11E)-5,13-dibromo-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione (PubChem CID 5372500) has the molecular formula C16H22Br2O4 and a molecular weight of 438.16 g/mol. Its IUPAC name is (3E,11E)-5,13-dibromo-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione.

Molecular Properties

Compound Name(3E,11E)-5,13-dibromo-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
PubChem CID5372500
Molecular FormulaC16H22Br2O4
Molecular Weight438.16 g/mol
Exact Mass435.99
IUPAC Name(3E,11E)-5,13-dibromo-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
SMILESCC1CCC(Br)/C=C/C(=O)OC(C)CCC(Br)/C=C/C(=O)O1
InChIInChI=1S/C16H22Br2O4/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-14H,3-6H2,1-2H3/b9-7+,10-8+
InChIKeyLNCQFQKPKHAFEA-FIFLTTCUSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.16
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,11E)-5,13-dibromo-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione with MolForge

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Related Compounds

ethyl (E)-8-bromooct-2-enoate
CID 10377360
ethyl (E)-4-bromodec-2-enoate
CID 14510782
[(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate
CID 15529460
ethyl (2E)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate
CID 101232108
ethyl (2Z)-6-bromo-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]hepta-2,6-dienoate
CID 101232109
ethyl (E,4R,5S)-4-bromo-5-hydroxyoct-2-enoate
CID 101568088
ethyl (E,4S,5R)-4-bromo-5-hydroxyoct-2-enoate
CID 101568089
ethyl (E,4R,5S)-5-bromo-4-hydroxyoct-2-enoate
CID 139248466
(3E,5S,6Z,8S,9Z,14S)-8-methoxy-14-methyl-2-oxo-1-oxacyclotetradeca-3,6,9-trien-5-olate
CID 166444958
8,16-Dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
CID 5367609
(4-Acetyloxy-5,6-dibromocyclohex-2-en-1-yl) acetate
CID 13788230
3-bromo-2-butyl-2H-furan-5-one
CID 15864905

Frequently Asked Questions

What is the IUPAC name of (3E,11E)-5,13-dibromo-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione?
The IUPAC name of (3E,11E)-5,13-dibromo-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione (CID 5372500) is (3E,11E)-5,13-dibromo-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione.
What is the SMILES notation for (3E,11E)-5,13-dibromo-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione?
The canonical SMILES for (3E,11E)-5,13-dibromo-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione is CC1CCC(Br)/C=C/C(=O)OC(C)CCC(Br)/C=C/C(=O)O1.
What is the InChIKey of (3E,11E)-5,13-dibromo-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione?
The InChIKey is LNCQFQKPKHAFEA-FIFLTTCUSA-N. The full InChI is InChI=1S/C16H22Br2O4/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-14H,3-6H2,1-2H3/b9-7+,10-8+.
What are the key properties of (3E,11E)-5,13-dibromo-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione?
(3E,11E)-5,13-dibromo-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione has a molecular weight of 438.16 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,11E)-5,13-dibromo-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione is sourced from PubChem (CID 5372500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).