10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate

C20H29IO4 — CID 91735290

IUPAC10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(I)cc1
InChIInChI=1S/C20H29IO4/c1-2-15-24-19(22)9-7-5-3-4-6-8-10-20(23)25-16-17-11-13-18(21)14-12-17/h11-14H,2-10,15-16H2,1H3
InChIKeyXJBNKSRNLFWHCD-UHFFFAOYSA-N
MW460.35 g/mol
LogP5.41
Rot. Bonds13

About 10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate

10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate (PubChem CID 91735290) has the molecular formula C20H29IO4 and a molecular weight of 460.35 g/mol. Its IUPAC name is 10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate.

Molecular Properties

Compound Name10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate
PubChem CID91735290
Molecular FormulaC20H29IO4
Molecular Weight460.35 g/mol
Exact Mass460.11
IUPAC Name10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(I)cc1
InChIInChI=1S/C20H29IO4/c1-2-15-24-19(22)9-7-5-3-4-6-8-10-20(23)25-16-17-11-13-18(21)14-12-17/h11-14H,2-10,15-16H2,1H3
InChIKeyXJBNKSRNLFWHCD-UHFFFAOYSA-N
XLogP5.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.35
LogP ≤ 55.41
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-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate
CID 91735271
1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
CID 91703762
5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate
CID 91708337
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
(4-propylphenyl)methyl decanoate
CID 23119708
1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91709143
1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate
CID 91735237
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
benzyl heptadecanoate
CID 522569
[4-(iodoamino)phenyl]methyl pentanoate
CID 162430884
1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate
CID 91732980
propyl docosanoate
CID 3015299

Frequently Asked Questions

What is the IUPAC name of 10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate?
The IUPAC name of 10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate (CID 91735290) is 10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate.
What is the SMILES notation for 10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate?
The canonical SMILES for 10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate is CCCOC(=O)CCCCCCCCC(=O)OCc1ccc(I)cc1.
What is the InChIKey of 10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate?
The InChIKey is XJBNKSRNLFWHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29IO4/c1-2-15-24-19(22)9-7-5-3-4-6-8-10-20(23)25-16-17-11-13-18(21)14-12-17/h11-14H,2-10,15-16H2,1H3.
What are the key properties of 10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate?
10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate has a molecular weight of 460.35 g/mol, XLogP of 5.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate is sourced from PubChem (CID 91735290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).