1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene

C52H91IO4 — CID 161204847

IUPAC1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene
SMILESCCCCCCCCCCOc1ccc(OCCCCCCCCCC)c(I)c1.CCCCCCCCCCOc1ccc(OCCCCCCCCCC)cc1
InChIInChI=1S/C26H45IO2.C26H46O2/c1-3-5-7-9-11-13-15-17-21-28-24-19-20-26(25(27)23-24)29-22-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-23-27-25-19-21-26(22-20-25)28-24-18-16-14-12-10-8-6-4-2/h19-20,23H,3-18,21-22H2,1-2H3;19-22H,3-18,23-24H2,1-2H3
InChIKeyUVLPSCLFXHGNCH-UHFFFAOYSA-N
MW907.20 g/mol
LogP18.06
Rot. Bonds40

About 1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene

1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene (PubChem CID 161204847) has the molecular formula C52H91IO4 and a molecular weight of 907.20 g/mol. Its IUPAC name is 1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene.

Molecular Properties

Compound Name1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene
PubChem CID161204847
Molecular FormulaC52H91IO4
Molecular Weight907.20 g/mol
Exact Mass906.60
IUPAC Name1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene
SMILESCCCCCCCCCCOc1ccc(OCCCCCCCCCC)c(I)c1.CCCCCCCCCCOc1ccc(OCCCCCCCCCC)cc1
InChIInChI=1S/C26H45IO2.C26H46O2/c1-3-5-7-9-11-13-15-17-21-28-24-19-20-26(25(27)23-24)29-22-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-23-27-25-19-21-26(22-20-25)28-24-18-16-14-12-10-8-6-4-2/h19-20,23H,3-18,21-22H2,1-2H3;19-22H,3-18,23-24H2,1-2H3
InChIKeyUVLPSCLFXHGNCH-UHFFFAOYSA-N
XLogP18.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.20
LogP ≤ 518.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-iodo-4-octoxybenzene
CID 170320644
3-iodo-4-octoxyaniline
CID 66093383
1-bromo-4-decoxy-2-iodobenzene
CID 122369744
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-dipentoxybenzene
CID 18314717
4-hexoxy-3-iodobenzoic acid
CID 44828901
2-ethenyl-1,4-di(tetradecoxy)benzene
CID 102407771
1-heptoxy-2-iodobenzene
CID 63530624
2,3-difluoro-1-hexoxy-4-iodobenzene
CID 57049487
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189

Frequently Asked Questions

What is the IUPAC name of 1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene?
The IUPAC name of 1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene (CID 161204847) is 1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene.
What is the SMILES notation for 1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene?
The canonical SMILES for 1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene is CCCCCCCCCCOc1ccc(OCCCCCCCCCC)c(I)c1.CCCCCCCCCCOc1ccc(OCCCCCCCCCC)cc1.
What is the InChIKey of 1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene?
The InChIKey is UVLPSCLFXHGNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45IO2.C26H46O2/c1-3-5-7-9-11-13-15-17-21-28-24-19-20-26(25(27)23-24)29-22-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-23-27-25-19-21-26(22-20-25)28-24-18-16-14-12-10-8-6-4-2/h19-20,23H,3-18,21-22H2,1-2H3;19-22H,3-18,23-24H2,1-2H3.
What are the key properties of 1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene?
1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene has a molecular weight of 907.20 g/mol, XLogP of 18.06, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene is sourced from PubChem (CID 161204847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).