5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate

C15H19IO4 — CID 91708337

IUPAC5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OCc1cccc(I)c1
InChIInChI=1S/C15H19IO4/c1-2-9-19-14(17)7-4-8-15(18)20-11-12-5-3-6-13(16)10-12/h3,5-6,10H,2,4,7-9,11H2,1H3
InChIKeyZFRIANFBSQGEMH-UHFFFAOYSA-N
MW390.22 g/mol
LogP3.46
Rot. Bonds8

About 5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate

5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate (PubChem CID 91708337) has the molecular formula C15H19IO4 and a molecular weight of 390.22 g/mol. Its IUPAC name is 5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate.

Molecular Properties

Compound Name5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate
PubChem CID91708337
Molecular FormulaC15H19IO4
Molecular Weight390.22 g/mol
Exact Mass390.03
IUPAC Name5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OCc1cccc(I)c1
InChIInChI=1S/C15H19IO4/c1-2-9-19-14(17)7-4-8-15(18)20-11-12-5-3-6-13(16)10-12/h3,5-6,10H,2,4,7-9,11H2,1H3
InChIKeyZFRIANFBSQGEMH-UHFFFAOYSA-N
XLogP3.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-heptyl 10-O-[(3-iodophenyl)methyl] decanedioate
CID 91735237
propyl 2-(3-iodophenyl)acetate
CID 139697967
10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate
CID 91735290
5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708476
5-O-[(3-fluorophenyl)methyl] 1-O-undecyl pentanedioate
CID 91707222
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
(3-methoxyphenyl)methyl pentanoate
CID 78789338
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate
CID 91712459
(3-methoxyphenyl)methyl hexadecanoate
CID 23119633
(3-tert-butylphenyl)methyl docosanoate
CID 91029911
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978

Frequently Asked Questions

What is the IUPAC name of 5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate?
The IUPAC name of 5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate (CID 91708337) is 5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate.
What is the SMILES notation for 5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate?
The canonical SMILES for 5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate is CCCOC(=O)CCCC(=O)OCc1cccc(I)c1.
What is the InChIKey of 5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate?
The InChIKey is ZFRIANFBSQGEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IO4/c1-2-9-19-14(17)7-4-8-15(18)20-11-12-5-3-6-13(16)10-12/h3,5-6,10H,2,4,7-9,11H2,1H3.
What are the key properties of 5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate?
5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate has a molecular weight of 390.22 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(3-iodophenyl)methyl] 1-O-propyl pentanedioate is sourced from PubChem (CID 91708337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).