1-(12-iodododecyl)-2,3,4,5-tetramethoxy-6-methylbenzene

C23H39IO4 — CID 11398033

IUPAC1-(12-iodododecyl)-2,3,4,5-tetramethoxy-6-methylbenzene
SMILESCOc1c(C)c(CCCCCCCCCCCCI)c(OC)c(OC)c1OC
InChIInChI=1S/C23H39IO4/c1-18-19(16-14-12-10-8-6-7-9-11-13-15-17-24)21(26-3)23(28-5)22(27-4)20(18)25-2/h6-17H2,1-5H3
InChIKeySMASQXMOHLWIDA-UHFFFAOYSA-N
MW506.47 g/mol
LogP6.91
Rot. Bonds16

About 1-(12-iodododecyl)-2,3,4,5-tetramethoxy-6-methylbenzene

1-(12-iodododecyl)-2,3,4,5-tetramethoxy-6-methylbenzene (PubChem CID 11398033) has the molecular formula C23H39IO4 and a molecular weight of 506.47 g/mol. Its IUPAC name is 1-(12-iodododecyl)-2,3,4,5-tetramethoxy-6-methylbenzene.

Molecular Properties

Compound Name1-(12-iodododecyl)-2,3,4,5-tetramethoxy-6-methylbenzene
PubChem CID11398033
Molecular FormulaC23H39IO4
Molecular Weight506.47 g/mol
Exact Mass506.19
IUPAC Name1-(12-iodododecyl)-2,3,4,5-tetramethoxy-6-methylbenzene
SMILESCOc1c(C)c(CCCCCCCCCCCCI)c(OC)c(OC)c1OC
InChIInChI=1S/C23H39IO4/c1-18-19(16-14-12-10-8-6-7-9-11-13-15-17-24)21(26-3)23(28-5)22(27-4)20(18)25-2/h6-17H2,1-5H3
InChIKeySMASQXMOHLWIDA-UHFFFAOYSA-N
XLogP6.91
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.47
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(12-iodododecyl)-2,3,4,5-tetramethoxy-6-methylbenzene?
The IUPAC name of 1-(12-iodododecyl)-2,3,4,5-tetramethoxy-6-methylbenzene (CID 11398033) is 1-(12-iodododecyl)-2,3,4,5-tetramethoxy-6-methylbenzene.
What is the SMILES notation for 1-(12-iodododecyl)-2,3,4,5-tetramethoxy-6-methylbenzene?
The canonical SMILES for 1-(12-iodododecyl)-2,3,4,5-tetramethoxy-6-methylbenzene is COc1c(C)c(CCCCCCCCCCCCI)c(OC)c(OC)c1OC.
What is the InChIKey of 1-(12-iodododecyl)-2,3,4,5-tetramethoxy-6-methylbenzene?
The InChIKey is SMASQXMOHLWIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39IO4/c1-18-19(16-14-12-10-8-6-7-9-11-13-15-17-24)21(26-3)23(28-5)22(27-4)20(18)25-2/h6-17H2,1-5H3.
What are the key properties of 1-(12-iodododecyl)-2,3,4,5-tetramethoxy-6-methylbenzene?
1-(12-iodododecyl)-2,3,4,5-tetramethoxy-6-methylbenzene has a molecular weight of 506.47 g/mol, XLogP of 6.91, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-iodododecyl)-2,3,4,5-tetramethoxy-6-methylbenzene is sourced from PubChem (CID 11398033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).