5-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]pentylcyclododecane

C28H51IO2 — CID 23344506

IUPAC5-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]pentylcyclododecane
SMILESCCOC(C)OC(/C=C/I)C1CC(CCCCCC2CCCCCCCCCCC2)C1
InChIInChI=1S/C28H51IO2/c1-3-30-24(2)31-28(20-21-29)27-22-26(23-27)19-15-11-14-18-25-16-12-9-7-5-4-6-8-10-13-17-25/h20-21,24-28H,3-19,22-23H2,1-2H3/b21-20+
InChIKeyIGEHRDSFPLVINO-QZQOTICOSA-N
MW546.62 g/mol
LogP9.60
Rot. Bonds12

About 5-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]pentylcyclododecane

5-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]pentylcyclododecane (PubChem CID 23344506) has the molecular formula C28H51IO2 and a molecular weight of 546.62 g/mol. Its IUPAC name is 5-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]pentylcyclododecane.

Molecular Properties

Compound Name5-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]pentylcyclododecane
PubChem CID23344506
Molecular FormulaC28H51IO2
Molecular Weight546.62 g/mol
Exact Mass546.29
IUPAC Name5-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]pentylcyclododecane
SMILESCCOC(C)OC(/C=C/I)C1CC(CCCCCC2CCCCCCCCCCC2)C1
InChIInChI=1S/C28H51IO2/c1-3-30-24(2)31-28(20-21-29)27-22-26(23-27)19-15-11-14-18-25-16-12-9-7-5-4-6-8-10-13-17-25/h20-21,24-28H,3-19,22-23H2,1-2H3/b21-20+
InChIKeyIGEHRDSFPLVINO-QZQOTICOSA-N
XLogP9.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]spiro[3.3]heptane
CID 20320769
[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclohexane
CID 20336688
3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]bicyclo[3.2.0]heptane
CID 20336691
1-iodo-3-(1-ethoxyethoxy)-3-(3-ethylcyclobutyl)-1E-propene
CID 23344462
1-(cyclobutylmethyl)-3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane
CID 23344468
3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-ethylcyclobutyl]propylcyclohexane
CID 23344487
1-cyclobutyl-3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane
CID 23344515
1-butyl-1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane
CID 23344522
1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-3-ethyl-1-methylcyclobutane
CID 23344529
3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane
CID 23344541
3-[3-[1-(1-Ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane
CID 53703286
1-Butyl-1-[1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane
CID 53847966

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]pentylcyclododecane?
The IUPAC name of 5-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]pentylcyclododecane (CID 23344506) is 5-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]pentylcyclododecane.
What is the SMILES notation for 5-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]pentylcyclododecane?
The canonical SMILES for 5-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]pentylcyclododecane is CCOC(C)OC(/C=C/I)C1CC(CCCCCC2CCCCCCCCCCC2)C1.
What is the InChIKey of 5-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]pentylcyclododecane?
The InChIKey is IGEHRDSFPLVINO-QZQOTICOSA-N. The full InChI is InChI=1S/C28H51IO2/c1-3-30-24(2)31-28(20-21-29)27-22-26(23-27)19-15-11-14-18-25-16-12-9-7-5-4-6-8-10-13-17-25/h20-21,24-28H,3-19,22-23H2,1-2H3/b21-20+.
What are the key properties of 5-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]pentylcyclododecane?
5-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]pentylcyclododecane has a molecular weight of 546.62 g/mol, XLogP of 9.60, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]pentylcyclododecane is sourced from PubChem (CID 23344506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).