(1Z)-1-bromo-3-(1-ethoxyethoxy)cyclododecene

C16H29BrO2 — CID 88791483

IUPAC(1Z)-1-bromo-3-(1-ethoxyethoxy)cyclododecene
SMILESCCOC(C)OC1/C=C(\Br)CCCCCCCCC1
InChIInChI=1S/C16H29BrO2/c1-3-18-14(2)19-16-12-10-8-6-4-5-7-9-11-15(17)13-16/h13-14,16H,3-12H2,1-2H3/b15-13-
InChIKeyAKTNHJKBKJUPDI-SQFISAMPSA-N
MW333.31 g/mol
LogP5.56
Rot. Bonds4

About (1Z)-1-bromo-3-(1-ethoxyethoxy)cyclododecene

(1Z)-1-bromo-3-(1-ethoxyethoxy)cyclododecene (PubChem CID 88791483) has the molecular formula C16H29BrO2 and a molecular weight of 333.31 g/mol. Its IUPAC name is (1Z)-1-bromo-3-(1-ethoxyethoxy)cyclododecene.

Molecular Properties

Compound Name(1Z)-1-bromo-3-(1-ethoxyethoxy)cyclododecene
PubChem CID88791483
Molecular FormulaC16H29BrO2
Molecular Weight333.31 g/mol
Exact Mass332.14
IUPAC Name(1Z)-1-bromo-3-(1-ethoxyethoxy)cyclododecene
SMILESCCOC(C)OC1/C=C(\Br)CCCCCCCCC1
InChIInChI=1S/C16H29BrO2/c1-3-18-14(2)19-16-12-10-8-6-4-5-7-9-11-15(17)13-16/h13-14,16H,3-12H2,1-2H3/b15-13-
InChIKeyAKTNHJKBKJUPDI-SQFISAMPSA-N
XLogP5.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.31
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-bromo-3-(1-ethoxyethoxy)cyclododecene?
The IUPAC name of (1Z)-1-bromo-3-(1-ethoxyethoxy)cyclododecene (CID 88791483) is (1Z)-1-bromo-3-(1-ethoxyethoxy)cyclododecene.
What is the SMILES notation for (1Z)-1-bromo-3-(1-ethoxyethoxy)cyclododecene?
The canonical SMILES for (1Z)-1-bromo-3-(1-ethoxyethoxy)cyclododecene is CCOC(C)OC1/C=C(\Br)CCCCCCCCC1.
What is the InChIKey of (1Z)-1-bromo-3-(1-ethoxyethoxy)cyclododecene?
The InChIKey is AKTNHJKBKJUPDI-SQFISAMPSA-N. The full InChI is InChI=1S/C16H29BrO2/c1-3-18-14(2)19-16-12-10-8-6-4-5-7-9-11-15(17)13-16/h13-14,16H,3-12H2,1-2H3/b15-13-.
What are the key properties of (1Z)-1-bromo-3-(1-ethoxyethoxy)cyclododecene?
(1Z)-1-bromo-3-(1-ethoxyethoxy)cyclododecene has a molecular weight of 333.31 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-bromo-3-(1-ethoxyethoxy)cyclododecene is sourced from PubChem (CID 88791483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).