(Z)-1-iodo-7-[[(Z)-1-iodotridec-3-en-7-yl]oxymethoxymethoxy]tridec-3-ene

C28H52I2O3 — CID 163288049

IUPAC(Z)-1-iodo-7-[[(Z)-1-iodotridec-3-en-7-yl]oxymethoxymethoxy]tridec-3-ene
SMILESCCCCCCC(CC/C=C\CCI)OCOCOC(CC/C=C\CCI)CCCCCC
InChIInChI=1S/C28H52I2O3/c1-3-5-7-13-19-27(21-15-9-11-17-23-29)32-25-31-26-33-28(20-14-8-6-4-2)22-16-10-12-18-24-30/h9-12,27-28H,3-8,13-26H2,1-2H3/b11-9-,12-10-
InChIKeyMSOPKKSAOBFKNS-HWAYABPNSA-N
MW690.53 g/mol
LogP9.95
Rot. Bonds26

About (Z)-1-iodo-7-[[(Z)-1-iodotridec-3-en-7-yl]oxymethoxymethoxy]tridec-3-ene

(Z)-1-iodo-7-[[(Z)-1-iodotridec-3-en-7-yl]oxymethoxymethoxy]tridec-3-ene (PubChem CID 163288049) has the molecular formula C28H52I2O3 and a molecular weight of 690.53 g/mol. Its IUPAC name is (Z)-1-iodo-7-[[(Z)-1-iodotridec-3-en-7-yl]oxymethoxymethoxy]tridec-3-ene.

Molecular Properties

Compound Name(Z)-1-iodo-7-[[(Z)-1-iodotridec-3-en-7-yl]oxymethoxymethoxy]tridec-3-ene
PubChem CID163288049
Molecular FormulaC28H52I2O3
Molecular Weight690.53 g/mol
Exact Mass690.20
IUPAC Name(Z)-1-iodo-7-[[(Z)-1-iodotridec-3-en-7-yl]oxymethoxymethoxy]tridec-3-ene
SMILESCCCCCCC(CC/C=C\CCI)OCOCOC(CC/C=C\CCI)CCCCCC
InChIInChI=1S/C28H52I2O3/c1-3-5-7-13-19-27(21-15-9-11-17-23-29)32-25-31-26-33-28(20-14-8-6-4-2)22-16-10-12-18-24-30/h9-12,27-28H,3-8,13-26H2,1-2H3/b11-9-,12-10-
InChIKeyMSOPKKSAOBFKNS-HWAYABPNSA-N
XLogP9.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.53
LogP ≤ 59.95
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
(1E)-9,9-diethoxycyclohexadecene
CID 21245423
9,9-Diethoxycyclohexadecene
CID 54260889
1-[Bis(octadec-9-enoxy)methoxy]octadec-9-ene
CID 57150769
bis[(Z)-icos-11-en-3-yl] carbonate
CID 88508561
bis[(Z)-tetracont-9-en-18-yl] carbonate
CID 88508608
(Z)-1-(dimethoxymethoxy)octadec-9-ene
CID 118195402

Frequently Asked Questions

What is the IUPAC name of (Z)-1-iodo-7-[[(Z)-1-iodotridec-3-en-7-yl]oxymethoxymethoxy]tridec-3-ene?
The IUPAC name of (Z)-1-iodo-7-[[(Z)-1-iodotridec-3-en-7-yl]oxymethoxymethoxy]tridec-3-ene (CID 163288049) is (Z)-1-iodo-7-[[(Z)-1-iodotridec-3-en-7-yl]oxymethoxymethoxy]tridec-3-ene.
What is the SMILES notation for (Z)-1-iodo-7-[[(Z)-1-iodotridec-3-en-7-yl]oxymethoxymethoxy]tridec-3-ene?
The canonical SMILES for (Z)-1-iodo-7-[[(Z)-1-iodotridec-3-en-7-yl]oxymethoxymethoxy]tridec-3-ene is CCCCCCC(CC/C=C\CCI)OCOCOC(CC/C=C\CCI)CCCCCC.
What is the InChIKey of (Z)-1-iodo-7-[[(Z)-1-iodotridec-3-en-7-yl]oxymethoxymethoxy]tridec-3-ene?
The InChIKey is MSOPKKSAOBFKNS-HWAYABPNSA-N. The full InChI is InChI=1S/C28H52I2O3/c1-3-5-7-13-19-27(21-15-9-11-17-23-29)32-25-31-26-33-28(20-14-8-6-4-2)22-16-10-12-18-24-30/h9-12,27-28H,3-8,13-26H2,1-2H3/b11-9-,12-10-.
What are the key properties of (Z)-1-iodo-7-[[(Z)-1-iodotridec-3-en-7-yl]oxymethoxymethoxy]tridec-3-ene?
(Z)-1-iodo-7-[[(Z)-1-iodotridec-3-en-7-yl]oxymethoxymethoxy]tridec-3-ene has a molecular weight of 690.53 g/mol, XLogP of 9.95, 26 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)-1-iodotridec-3-en-7-yl]oxymethoxymethoxy]tridec-3-ene is sourced from PubChem (CID 163288049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).