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

C21H37IO2 — CID 21325424

IUPAC1-[(E)-5-(2-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCOCCOC(/C=C/I)CCCCC1CCCC2CCCCC12
InChIInChI=1S/C21H37IO2/c1-2-23-16-17-24-20(14-15-22)12-5-3-8-18-10-7-11-19-9-4-6-13-21(18)19/h14-15,18-21H,2-13,16-17H2,1H3/b15-14+
InChIKeyPUBXAQGRJISEBM-CCEZHUSRSA-N
MW448.43 g/mol
LogP6.52
Rot. Bonds11

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

1-[(E)-5-(2-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 21325424) has the molecular formula C21H37IO2 and a molecular weight of 448.43 g/mol. Its IUPAC name is 1-[(E)-5-(2-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name1-[(E)-5-(2-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID21325424
Molecular FormulaC21H37IO2
Molecular Weight448.43 g/mol
Exact Mass448.18
IUPAC Name1-[(E)-5-(2-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCOCCOC(/C=C/I)CCCCC1CCCC2CCCCC12
InChIInChI=1S/C21H37IO2/c1-2-23-16-17-24-20(14-15-22)12-5-3-8-18-10-7-11-19-9-4-6-13-21(18)19/h14-15,18-21H,2-13,16-17H2,1H3/b15-14+
InChIKeyPUBXAQGRJISEBM-CCEZHUSRSA-N
XLogP6.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-5-(2-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 1-[(E)-5-(2-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 21325424) is 1-[(E)-5-(2-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-(2-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 1-[(E)-5-(2-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCOCCOC(/C=C/I)CCCCC1CCCC2CCCCC12.
What is the InChIKey of 1-[(E)-5-(2-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is PUBXAQGRJISEBM-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H37IO2/c1-2-23-16-17-24-20(14-15-22)12-5-3-8-18-10-7-11-19-9-4-6-13-21(18)19/h14-15,18-21H,2-13,16-17H2,1H3/b15-14+.
What are the key properties of 1-[(E)-5-(2-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
1-[(E)-5-(2-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 6.52, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-(2-ethoxyethoxy)-7-iodohept-6-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 21325424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).