1-(decoxymethoxy)-12-iodododec-3-ene

C23H45IO2 — CID 172551606

IUPAC1-(decoxymethoxy)-12-iodododec-3-ene
SMILESCCCCCCCCCCOCOCCC=CCCCCCCCCI
InChIInChI=1S/C23H45IO2/c1-2-3-4-5-6-12-15-18-21-25-23-26-22-19-16-13-10-8-7-9-11-14-17-20-24/h13,16H,2-12,14-15,17-23H2,1H3
InChIKeyXBJDDBSNVQRVRK-UHFFFAOYSA-N
MW480.52 g/mol
LogP8.23
Rot. Bonds22

About 1-(decoxymethoxy)-12-iodododec-3-ene

1-(decoxymethoxy)-12-iodododec-3-ene (PubChem CID 172551606) has the molecular formula C23H45IO2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-(decoxymethoxy)-12-iodododec-3-ene.

Molecular Properties

Compound Name1-(decoxymethoxy)-12-iodododec-3-ene
PubChem CID172551606
Molecular FormulaC23H45IO2
Molecular Weight480.52 g/mol
Exact Mass480.25
IUPAC Name1-(decoxymethoxy)-12-iodododec-3-ene
SMILESCCCCCCCCCCOCOCCC=CCCCCCCCCI
InChIInChI=1S/C23H45IO2/c1-2-3-4-5-6-12-15-18-21-25-23-26-22-19-16-13-10-8-7-9-11-14-17-20-24/h13,16H,2-12,14-15,17-23H2,1H3
InChIKeyXBJDDBSNVQRVRK-UHFFFAOYSA-N
XLogP8.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

10-iodo-1-(octoxymethoxy)dec-3-ene
CID 163205018
14-iodo-1-(pentoxymethoxy)tetradec-3-ene
CID 163205149
1-(ethoxymethoxy)-13-iodotridec-3-ene
CID 163205082
14-bromo-1-(decoxymethoxy)tetradec-3-ene
CID 163204993
14-bromo-1-(nonoxymethoxy)tetradec-3-ene
CID 163204951
10-bromo-1-(pentoxymethoxy)dec-3-ene
CID 163204735
10-bromo-1-(hexoxymethoxy)dec-3-ene
CID 163204779
12-bromo-1-(heptoxymethoxy)dodec-3-ene
CID 172551604
1-iodooctadec-9-ene
CID 54335448
(E)-1-iodoheptadec-8-ene
CID 118861241
1-[[(E)-6-bromohex-3-enoxy]methoxy]decane
CID 163205155
1-(nonoxymethoxy)dodeca-5,7-diene
CID 166757657

Frequently Asked Questions

What is the IUPAC name of 1-(decoxymethoxy)-12-iodododec-3-ene?
The IUPAC name of 1-(decoxymethoxy)-12-iodododec-3-ene (CID 172551606) is 1-(decoxymethoxy)-12-iodododec-3-ene.
What is the SMILES notation for 1-(decoxymethoxy)-12-iodododec-3-ene?
The canonical SMILES for 1-(decoxymethoxy)-12-iodododec-3-ene is CCCCCCCCCCOCOCCC=CCCCCCCCCI.
What is the InChIKey of 1-(decoxymethoxy)-12-iodododec-3-ene?
The InChIKey is XBJDDBSNVQRVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45IO2/c1-2-3-4-5-6-12-15-18-21-25-23-26-22-19-16-13-10-8-7-9-11-14-17-20-24/h13,16H,2-12,14-15,17-23H2,1H3.
What are the key properties of 1-(decoxymethoxy)-12-iodododec-3-ene?
1-(decoxymethoxy)-12-iodododec-3-ene has a molecular weight of 480.52 g/mol, XLogP of 8.23, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(decoxymethoxy)-12-iodododec-3-ene is sourced from PubChem (CID 172551606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).