10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate

C25H39IO4 — CID 91729090

IUPAC10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1ccccc1I
InChIInChI=1S/C25H39IO4/c1-2-3-4-5-10-15-20-29-24(27)18-11-8-6-7-9-12-19-25(28)30-21-22-16-13-14-17-23(22)26/h13-14,16-17H,2-12,15,18-21H2,1H3
InChIKeyLCGGMJZULKFCCG-UHFFFAOYSA-N
MW530.49 g/mol
LogP7.36
Rot. Bonds18

About 10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate

10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate (PubChem CID 91729090) has the molecular formula C25H39IO4 and a molecular weight of 530.49 g/mol. Its IUPAC name is 10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate.

Molecular Properties

Compound Name10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate
PubChem CID91729090
Molecular FormulaC25H39IO4
Molecular Weight530.49 g/mol
Exact Mass530.19
IUPAC Name10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1ccccc1I
InChIInChI=1S/C25H39IO4/c1-2-3-4-5-10-15-20-29-24(27)18-11-8-6-7-9-12-19-25(28)30-21-22-16-13-14-17-23(22)26/h13-14,16-17H,2-12,15,18-21H2,1H3
InChIKeyLCGGMJZULKFCCG-UHFFFAOYSA-N
XLogP7.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 57.36
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

[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
CID 91703338
5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
CID 91708468
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
10-O-[(2,3-dichlorophenyl)methyl] 1-O-pentyl decanedioate
CID 91728984
1-O-heptyl 4-O-[(2-methoxyphenyl)methyl] butanedioate
CID 91715717
bis[(2-ethylphenyl)methyl] hexanedioate
CID 69430210
CID 87348083
CID 87348083
1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate
CID 91735237
4-O-benzyl 1-O-octyl butanedioate
CID 528266
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407

Frequently Asked Questions

What is the IUPAC name of 10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate?
The IUPAC name of 10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate (CID 91729090) is 10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate.
What is the SMILES notation for 10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate?
The canonical SMILES for 10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate is CCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1ccccc1I.
What is the InChIKey of 10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate?
The InChIKey is LCGGMJZULKFCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39IO4/c1-2-3-4-5-10-15-20-29-24(27)18-11-8-6-7-9-12-19-25(28)30-21-22-16-13-14-17-23(22)26/h13-14,16-17H,2-12,15,18-21H2,1H3.
What are the key properties of 10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate?
10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate has a molecular weight of 530.49 g/mol, XLogP of 7.36, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate is sourced from PubChem (CID 91729090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).