1-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C21H37IO2 — CID 21325427

IUPAC1-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCOC(C)OC(/C=C/I)CCCCC1CCCC2CCCCC12
InChIInChI=1S/C21H37IO2/c1-3-23-17(2)24-20(15-16-22)13-6-4-9-18-11-8-12-19-10-5-7-14-21(18)19/h15-21H,3-14H2,1-2H3/b16-15+
InChIKeyZMJLVQRUUGCRRS-FOCLMDBBSA-N
MW448.43 g/mol
LogP6.87
Rot. Bonds10

About 1-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

1-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 21325427) has the molecular formula C21H37IO2 and a molecular weight of 448.43 g/mol. Its IUPAC name is 1-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name1-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID21325427
Molecular FormulaC21H37IO2
Molecular Weight448.43 g/mol
Exact Mass448.18
IUPAC Name1-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCOC(C)OC(/C=C/I)CCCCC1CCCC2CCCCC12
InChIInChI=1S/C21H37IO2/c1-3-23-17(2)24-20(15-16-22)13-6-4-9-18-11-8-12-19-10-5-7-14-21(18)19/h15-21H,3-14H2,1-2H3/b16-15+
InChIKeyZMJLVQRUUGCRRS-FOCLMDBBSA-N
XLogP6.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 56.87
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

3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]spiro[5.5]undecane
CID 20320771
[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclohexane
CID 20336688
1-[(E)-5-(2-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 21325424
2-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane
CID 21325426
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
2-[5-(1-Ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane
CID 54020957
[(1R)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclohexane
CID 54433773
1-[5-(1-Ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54554730
[(E,1R)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclohexane
CID 88786704
[(Z)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclohexane
CID 88794883

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 1-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 21325427) is 1-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 1-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 1-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCOC(C)OC(/C=C/I)CCCCC1CCCC2CCCCC12.
What is the InChIKey of 1-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is ZMJLVQRUUGCRRS-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H37IO2/c1-3-23-17(2)24-20(15-16-22)13-6-4-9-18-11-8-12-19-10-5-7-14-21(18)19/h15-21H,3-14H2,1-2H3/b16-15+.
What are the key properties of 1-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
1-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 448.43 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 21325427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).