(Z)-1-iodo-7-[[(Z)-12-iodododec-9-en-6-yl]oxymethoxymethoxy]dodec-3-ene

C26H48I2O3 — CID 163288025

IUPAC(Z)-1-iodo-7-[[(Z)-12-iodododec-9-en-6-yl]oxymethoxymethoxy]dodec-3-ene
SMILESCCCCCC(CC/C=C\CCI)OCOCOC(CC/C=C\CCI)CCCCC
InChIInChI=1S/C26H48I2O3/c1-3-5-11-17-25(19-13-7-9-15-21-27)30-23-29-24-31-26(18-12-6-4-2)20-14-8-10-16-22-28/h7-10,25-26H,3-6,11-24H2,1-2H3/b9-7-,10-8-
InChIKeyHXQVRQMNJFPSRT-XOHWUJONSA-N
MW662.48 g/mol
LogP9.17
Rot. Bonds24

About (Z)-1-iodo-7-[[(Z)-12-iodododec-9-en-6-yl]oxymethoxymethoxy]dodec-3-ene

(Z)-1-iodo-7-[[(Z)-12-iodododec-9-en-6-yl]oxymethoxymethoxy]dodec-3-ene (PubChem CID 163288025) has the molecular formula C26H48I2O3 and a molecular weight of 662.48 g/mol. Its IUPAC name is (Z)-1-iodo-7-[[(Z)-12-iodododec-9-en-6-yl]oxymethoxymethoxy]dodec-3-ene.

Molecular Properties

Compound Name(Z)-1-iodo-7-[[(Z)-12-iodododec-9-en-6-yl]oxymethoxymethoxy]dodec-3-ene
PubChem CID163288025
Molecular FormulaC26H48I2O3
Molecular Weight662.48 g/mol
Exact Mass662.17
IUPAC Name(Z)-1-iodo-7-[[(Z)-12-iodododec-9-en-6-yl]oxymethoxymethoxy]dodec-3-ene
SMILESCCCCCC(CC/C=C\CCI)OCOCOC(CC/C=C\CCI)CCCCC
InChIInChI=1S/C26H48I2O3/c1-3-5-11-17-25(19-13-7-9-15-21-27)30-23-29-24-31-26(18-12-6-4-2)20-14-8-10-16-22-28/h7-10,25-26H,3-6,11-24H2,1-2H3/b9-7-,10-8-
InChIKeyHXQVRQMNJFPSRT-XOHWUJONSA-N
XLogP9.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.48
LogP ≤ 59.17
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

(E)-18-(methoxymethoxy)octadec-5-ene
CID 170245320
(7z)-1-Methoxymethoxynonadeca-7,18-diene
CID 122401766
(7z)-1-Methoxymethoxyhenicosa-7,20-diene
CID 132278078
(Z)-1-(methoxymethoxy)octadec-9-ene
CID 10969007
(Z)-16-(methoxymethoxy)hexadec-4-ene
CID 11076970
(E)-16-(methoxymethoxy)hexadec-4-ene
CID 11781082
Ethyl octadec-9-en-6-yl carbonate
CID 53773168
(1E,5E)-9-(ethoxymethoxy)cyclododeca-1,5-diene
CID 89705339
(1Z,5Z)-9-(ethoxymethoxy)cyclododeca-1,5-diene
CID 89705340
(Z)-1-(dimethoxymethoxy)octadec-9-ene
CID 118195402
9-(Ethoxymethoxy)-1,5-cyclododecadiene
CID 123658901
11-(Ethoxymethoxy)cyclohexadeca-1,5-diene
CID 123721914

Frequently Asked Questions

What is the IUPAC name of (Z)-1-iodo-7-[[(Z)-12-iodododec-9-en-6-yl]oxymethoxymethoxy]dodec-3-ene?
The IUPAC name of (Z)-1-iodo-7-[[(Z)-12-iodododec-9-en-6-yl]oxymethoxymethoxy]dodec-3-ene (CID 163288025) is (Z)-1-iodo-7-[[(Z)-12-iodododec-9-en-6-yl]oxymethoxymethoxy]dodec-3-ene.
What is the SMILES notation for (Z)-1-iodo-7-[[(Z)-12-iodododec-9-en-6-yl]oxymethoxymethoxy]dodec-3-ene?
The canonical SMILES for (Z)-1-iodo-7-[[(Z)-12-iodododec-9-en-6-yl]oxymethoxymethoxy]dodec-3-ene is CCCCCC(CC/C=C\CCI)OCOCOC(CC/C=C\CCI)CCCCC.
What is the InChIKey of (Z)-1-iodo-7-[[(Z)-12-iodododec-9-en-6-yl]oxymethoxymethoxy]dodec-3-ene?
The InChIKey is HXQVRQMNJFPSRT-XOHWUJONSA-N. The full InChI is InChI=1S/C26H48I2O3/c1-3-5-11-17-25(19-13-7-9-15-21-27)30-23-29-24-31-26(18-12-6-4-2)20-14-8-10-16-22-28/h7-10,25-26H,3-6,11-24H2,1-2H3/b9-7-,10-8-.
What are the key properties of (Z)-1-iodo-7-[[(Z)-12-iodododec-9-en-6-yl]oxymethoxymethoxy]dodec-3-ene?
(Z)-1-iodo-7-[[(Z)-12-iodododec-9-en-6-yl]oxymethoxymethoxy]dodec-3-ene has a molecular weight of 662.48 g/mol, XLogP of 9.17, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-iodo-7-[[(Z)-12-iodododec-9-en-6-yl]oxymethoxymethoxy]dodec-3-ene is sourced from PubChem (CID 163288025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).