1-(1-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane

C13H23IO2 — CID 70636311

IUPAC1-(1-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane
SMILESCCOC(C)OC1CCCCCC1=CCI
InChIInChI=1S/C13H23IO2/c1-3-15-11(2)16-13-8-6-4-5-7-12(13)9-10-14/h9,11,13H,3-8,10H2,1-2H3
InChIKeyOGOXAGCXVVTYOP-UHFFFAOYSA-N
MW338.23 g/mol
LogP4.08
Rot. Bonds5

About 1-(1-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane

1-(1-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane (PubChem CID 70636311) has the molecular formula C13H23IO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is 1-(1-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane.

Molecular Properties

Compound Name1-(1-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane
PubChem CID70636311
Molecular FormulaC13H23IO2
Molecular Weight338.23 g/mol
Exact Mass338.07
IUPAC Name1-(1-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane
SMILESCCOC(C)OC1CCCCCC1=CCI
InChIInChI=1S/C13H23IO2/c1-3-15-11(2)16-13-8-6-4-5-7-12(13)9-10-14/h9,11,13H,3-8,10H2,1-2H3
InChIKeyOGOXAGCXVVTYOP-UHFFFAOYSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Iodo-2-[1-(methoxymethoxy)prop-2-enyl]cycloheptene
CID 134897637
1-(Diethoxymethyl)cyclohex-1-ene
CID 12540973
5-(1-Ethoxyethoxy)-4-methylundec-3-ene
CID 53962012
1-(2-Ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane
CID 54009185
5-[1'-Ethoxyethoxy]-4-methyl-3-decene
CID 54052664
1-(1-Ethoxyethoxy)-2-(iodomethylidene)cycloheptane
CID 71444320
2-[(2E)-3,7-dimethyl-1-tridecan-2-yloxyocta-2,6-dienoxy]tridecane
CID 88440566
(3E,8S,9E)-1-iodo-8-(1-methoxyethoxy)-4,10-dimethyltetradeca-3,9-diene
CID 121338767
3-(1-Butoxy-2-iodoethoxy)-1,2-dimethylcyclopentene
CID 166569632
3-(1-Ethoxy-2-iodoethoxy)-1-methylcyclopentene
CID 166569635
3-(2-Iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene
CID 166569642
3-(2-Iodo-1-propan-2-yloxyethoxy)-1-methylcyclopentene
CID 166569645

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane?
The IUPAC name of 1-(1-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane (CID 70636311) is 1-(1-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane.
What is the SMILES notation for 1-(1-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane?
The canonical SMILES for 1-(1-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane is CCOC(C)OC1CCCCCC1=CCI.
What is the InChIKey of 1-(1-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane?
The InChIKey is OGOXAGCXVVTYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23IO2/c1-3-15-11(2)16-13-8-6-4-5-7-12(13)9-10-14/h9,11,13H,3-8,10H2,1-2H3.
What are the key properties of 1-(1-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane?
1-(1-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane has a molecular weight of 338.23 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane is sourced from PubChem (CID 70636311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).