1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene

C30H56I2O3 — CID 163287899

IUPAC1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene
SMILESCCOC(CCC=CCCCCCCCCI)OC(CCC=CCCCCCCCCI)OCC
InChIInChI=1S/C30H56I2O3/c1-3-33-29(25-21-17-13-9-5-7-11-15-19-23-27-31)35-30(34-4-2)26-22-18-14-10-6-8-12-16-20-24-28-32/h13-14,17-18,29-30H,3-12,15-16,19-28H2,1-2H3
InChIKeyOWXVMUYIRXGMPT-UHFFFAOYSA-N
MW718.58 g/mol
LogP10.73
Rot. Bonds28

About 1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene

1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene (PubChem CID 163287899) has the molecular formula C30H56I2O3 and a molecular weight of 718.58 g/mol. Its IUPAC name is 1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene.

Molecular Properties

Compound Name1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene
PubChem CID163287899
Molecular FormulaC30H56I2O3
Molecular Weight718.58 g/mol
Exact Mass718.23
IUPAC Name1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene
SMILESCCOC(CCC=CCCCCCCCCI)OC(CCC=CCCCCCCCCI)OCC
InChIInChI=1S/C30H56I2O3/c1-3-33-29(25-21-17-13-9-5-7-11-15-19-23-27-31)35-30(34-4-2)26-22-18-14-10-6-8-12-16-20-24-28-32/h13-14,17-18,29-30H,3-12,15-16,19-28H2,1-2H3
InChIKeyOWXVMUYIRXGMPT-UHFFFAOYSA-N
XLogP10.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.58
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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CID 163287699
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CID 163287668
19-chloro-1-(19-chloro-1-ethoxynonadec-4-enoxy)-1-ethoxynonadec-4-ene
CID 163287739
14-chloro-1-(14-chloro-1-ethoxytetradec-4-enoxy)-1-ethoxytetradec-4-ene
CID 163288002
(4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene
CID 175229325
16,16-diethoxyhexadec-3-ene
CID 91492223
(5Z,7E)-13-ethoxy-13-[(6E,8Z)-1-ethoxytrideca-6,8-dienoxy]trideca-5,7-diene
CID 162350331
1-iodooctadec-9-ene
CID 54335448
(E)-1-iodoheptadec-8-ene
CID 118861241
(E)-16,16-diethoxyhexadec-3-en-1-ol
CID 163205889
(Z)-1,1-diethoxy-14-methylhexadec-8-ene
CID 20841393
(E,14R)-1,1-diethoxy-14-methylhexadec-8-ene
CID 6450379

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene?
The IUPAC name of 1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene (CID 163287899) is 1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene.
What is the SMILES notation for 1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene?
The canonical SMILES for 1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene is CCOC(CCC=CCCCCCCCCI)OC(CCC=CCCCCCCCCI)OCC.
What is the InChIKey of 1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene?
The InChIKey is OWXVMUYIRXGMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56I2O3/c1-3-33-29(25-21-17-13-9-5-7-11-15-19-23-27-31)35-30(34-4-2)26-22-18-14-10-6-8-12-16-20-24-28-32/h13-14,17-18,29-30H,3-12,15-16,19-28H2,1-2H3.
What are the key properties of 1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene?
1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene has a molecular weight of 718.58 g/mol, XLogP of 10.73, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1-(1-ethoxy-13-iodotridec-4-enoxy)-13-iodotridec-4-ene is sourced from PubChem (CID 163287899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).