[(3E,8E)-5,9-dibromo-7-octan-4-yloxynona-3,6,8-trien-3-yl]oxycyclohexane

C23H38Br2O2 — CID 142978742

IUPAC[(3E,8E)-5,9-dibromo-7-octan-4-yloxynona-3,6,8-trien-3-yl]oxycyclohexane
SMILESCCCCC(CCC)OC(=CC(Br)/C=C(\CC)OC1CCCCC1)/C=C/Br
InChIInChI=1S/C23H38Br2O2/c1-4-7-12-21(11-5-2)27-23(15-16-24)18-19(25)17-20(6-3)26-22-13-9-8-10-14-22/h15-19,21-22H,4-14H2,1-3H3/b16-15+,20-17+,23-18?
InChIKeyRLVZVZQRMAPILX-XFCIRLBASA-N
MW506.36 g/mol
LogP8.56
Rot. Bonds13

About [(3E,8E)-5,9-dibromo-7-octan-4-yloxynona-3,6,8-trien-3-yl]oxycyclohexane

[(3E,8E)-5,9-dibromo-7-octan-4-yloxynona-3,6,8-trien-3-yl]oxycyclohexane (PubChem CID 142978742) has the molecular formula C23H38Br2O2 and a molecular weight of 506.36 g/mol. Its IUPAC name is [(3E,8E)-5,9-dibromo-7-octan-4-yloxynona-3,6,8-trien-3-yl]oxycyclohexane.

Molecular Properties

Compound Name[(3E,8E)-5,9-dibromo-7-octan-4-yloxynona-3,6,8-trien-3-yl]oxycyclohexane
PubChem CID142978742
Molecular FormulaC23H38Br2O2
Molecular Weight506.36 g/mol
Exact Mass504.12
IUPAC Name[(3E,8E)-5,9-dibromo-7-octan-4-yloxynona-3,6,8-trien-3-yl]oxycyclohexane
SMILESCCCCC(CCC)OC(=CC(Br)/C=C(\CC)OC1CCCCC1)/C=C/Br
InChIInChI=1S/C23H38Br2O2/c1-4-7-12-21(11-5-2)27-23(15-16-24)18-19(25)17-20(6-3)26-22-13-9-8-10-14-22/h15-19,21-22H,4-14H2,1-3H3/b16-15+,20-17+,23-18?
InChIKeyRLVZVZQRMAPILX-XFCIRLBASA-N
XLogP8.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.36
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-Bromo-2,5-dioctoxycyclohexa-1,3-diene
CID 141297757
2,5-Dibromo-3,6-dioctoxycyclohexa-1,3-diene
CID 173084277

Frequently Asked Questions

What is the IUPAC name of [(3E,8E)-5,9-dibromo-7-octan-4-yloxynona-3,6,8-trien-3-yl]oxycyclohexane?
The IUPAC name of [(3E,8E)-5,9-dibromo-7-octan-4-yloxynona-3,6,8-trien-3-yl]oxycyclohexane (CID 142978742) is [(3E,8E)-5,9-dibromo-7-octan-4-yloxynona-3,6,8-trien-3-yl]oxycyclohexane.
What is the SMILES notation for [(3E,8E)-5,9-dibromo-7-octan-4-yloxynona-3,6,8-trien-3-yl]oxycyclohexane?
The canonical SMILES for [(3E,8E)-5,9-dibromo-7-octan-4-yloxynona-3,6,8-trien-3-yl]oxycyclohexane is CCCCC(CCC)OC(=CC(Br)/C=C(\CC)OC1CCCCC1)/C=C/Br.
What is the InChIKey of [(3E,8E)-5,9-dibromo-7-octan-4-yloxynona-3,6,8-trien-3-yl]oxycyclohexane?
The InChIKey is RLVZVZQRMAPILX-XFCIRLBASA-N. The full InChI is InChI=1S/C23H38Br2O2/c1-4-7-12-21(11-5-2)27-23(15-16-24)18-19(25)17-20(6-3)26-22-13-9-8-10-14-22/h15-19,21-22H,4-14H2,1-3H3/b16-15+,20-17+,23-18?.
What are the key properties of [(3E,8E)-5,9-dibromo-7-octan-4-yloxynona-3,6,8-trien-3-yl]oxycyclohexane?
[(3E,8E)-5,9-dibromo-7-octan-4-yloxynona-3,6,8-trien-3-yl]oxycyclohexane has a molecular weight of 506.36 g/mol, XLogP of 8.56, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,8E)-5,9-dibromo-7-octan-4-yloxynona-3,6,8-trien-3-yl]oxycyclohexane is sourced from PubChem (CID 142978742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).