1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate

C16H21IO4 — CID 91709143

IUPAC1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OCc1ccc(I)cc1
InChIInChI=1S/C16H21IO4/c1-12(2)10-20-15(18)4-3-5-16(19)21-11-13-6-8-14(17)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyMLZUUHTXGMVPMV-UHFFFAOYSA-N
MW404.24 g/mol
LogP3.70
Rot. Bonds8

About 1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate

1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate (PubChem CID 91709143) has the molecular formula C16H21IO4 and a molecular weight of 404.24 g/mol. Its IUPAC name is 1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate.

Molecular Properties

Compound Name1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
PubChem CID91709143
Molecular FormulaC16H21IO4
Molecular Weight404.24 g/mol
Exact Mass404.05
IUPAC Name1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OCc1ccc(I)cc1
InChIInChI=1S/C16H21IO4/c1-12(2)10-20-15(18)4-3-5-16(19)21-11-13-6-8-14(17)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyMLZUUHTXGMVPMV-UHFFFAOYSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 53.70
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-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate
CID 91735271
5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717144
10-O-[(4-iodophenyl)methyl] 1-O-propyl decanedioate
CID 91735290
4-O-(2-methylpropyl) 1-O-[(4-phenoxyphenyl)methyl] butanedioate
CID 91728342
5-O-(2-methylpropyl) 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728129
1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708623
1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91704405
5-O-(2-methylpropyl) 1-O-[(2,4,6-trichlorophenyl)methyl] pentanedioate
CID 91708848
1-O-[(5-bromo-2-methoxyphenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708965
benzyl 5-hydroxyhexanoate
CID 86132450
1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91707252
1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate
CID 91707964

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate?
The IUPAC name of 1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate (CID 91709143) is 1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate.
What is the SMILES notation for 1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate?
The canonical SMILES for 1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate is CC(C)COC(=O)CCCC(=O)OCc1ccc(I)cc1.
What is the InChIKey of 1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate?
The InChIKey is MLZUUHTXGMVPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IO4/c1-12(2)10-20-15(18)4-3-5-16(19)21-11-13-6-8-14(17)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3.
What are the key properties of 1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate?
1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate has a molecular weight of 404.24 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4-iodophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate is sourced from PubChem (CID 91709143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).