1-bromo-3-(1-ethoxyethoxy)cycloheptene

C11H19BrO2 — CID 22749330

IUPAC1-bromo-3-(1-ethoxyethoxy)cycloheptene
SMILESCCOC(C)OC1C=C(Br)CCCC1
InChIInChI=1S/C11H19BrO2/c1-3-13-9(2)14-11-7-5-4-6-10(12)8-11/h8-9,11H,3-7H2,1-2H3
InChIKeyGBDSTCIMMVEZSI-UHFFFAOYSA-N
MW263.17 g/mol
LogP3.61
Rot. Bonds4

About 1-bromo-3-(1-ethoxyethoxy)cycloheptene

1-bromo-3-(1-ethoxyethoxy)cycloheptene (PubChem CID 22749330) has the molecular formula C11H19BrO2 and a molecular weight of 263.17 g/mol. Its IUPAC name is 1-bromo-3-(1-ethoxyethoxy)cycloheptene.

Molecular Properties

Compound Name1-bromo-3-(1-ethoxyethoxy)cycloheptene
PubChem CID22749330
Molecular FormulaC11H19BrO2
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC Name1-bromo-3-(1-ethoxyethoxy)cycloheptene
SMILESCCOC(C)OC1C=C(Br)CCCC1
InChIInChI=1S/C11H19BrO2/c1-3-13-9(2)14-11-7-5-4-6-10(12)8-11/h8-9,11H,3-7H2,1-2H3
InChIKeyGBDSTCIMMVEZSI-UHFFFAOYSA-N
XLogP3.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 53.61
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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Related Compounds

CID 13203832
CID 13203832
CID 13616444
CID 13616444
CID 85571057
CID 85571057
CID 101634339
CID 101634339
CID 135048469
CID 135048469
CID 135085663
CID 135085663
CID 86182623
CID 86182623
CID 22749313
CID 22749313
CID 22749316
CID 22749316
CID 22749320
CID 22749320
CID 22749331
CID 22749331
CID 22749338
CID 22749338

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1-ethoxyethoxy)cycloheptene?
The IUPAC name of 1-bromo-3-(1-ethoxyethoxy)cycloheptene (CID 22749330) is 1-bromo-3-(1-ethoxyethoxy)cycloheptene.
What is the SMILES notation for 1-bromo-3-(1-ethoxyethoxy)cycloheptene?
The canonical SMILES for 1-bromo-3-(1-ethoxyethoxy)cycloheptene is CCOC(C)OC1C=C(Br)CCCC1.
What is the InChIKey of 1-bromo-3-(1-ethoxyethoxy)cycloheptene?
The InChIKey is GBDSTCIMMVEZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO2/c1-3-13-9(2)14-11-7-5-4-6-10(12)8-11/h8-9,11H,3-7H2,1-2H3.
What are the key properties of 1-bromo-3-(1-ethoxyethoxy)cycloheptene?
1-bromo-3-(1-ethoxyethoxy)cycloheptene has a molecular weight of 263.17 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1-ethoxyethoxy)cycloheptene is sourced from PubChem (CID 22749330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).