[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate

C16H23IO4 — CID 159564747

IUPAC[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate
SMILESCCCCC(=O)O[C@@H](C)[C@@H](OCOC)c1ccccc1I
InChIInChI=1S/C16H23IO4/c1-4-5-10-15(18)21-12(2)16(20-11-19-3)13-8-6-7-9-14(13)17/h6-9,12,16H,4-5,10-11H2,1-3H3/t12-,16+/m0/s1
InChIKeyMHBCIUQXZJRLGB-BLLLJJGKSA-N
MW406.26 g/mol
LogP4.07
Rot. Bonds9

About [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate

[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate (PubChem CID 159564747) has the molecular formula C16H23IO4 and a molecular weight of 406.26 g/mol. Its IUPAC name is [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate.

Molecular Properties

Compound Name[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate
PubChem CID159564747
Molecular FormulaC16H23IO4
Molecular Weight406.26 g/mol
Exact Mass406.06
IUPAC Name[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate
SMILESCCCCC(=O)O[C@@H](C)[C@@H](OCOC)c1ccccc1I
InChIInChI=1S/C16H23IO4/c1-4-5-10-15(18)21-12(2)16(20-11-19-3)13-8-6-7-9-14(13)17/h6-9,12,16H,4-5,10-11H2,1-3H3/t12-,16+/m0/s1
InChIKeyMHBCIUQXZJRLGB-BLLLJJGKSA-N
XLogP4.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate
CID 175407160
[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate
CID 158379095
[(1R,2R)-1-(2-chlorophenyl)-1-(methoxymethoxy)propan-2-yl] 2-cyclopropylacetate
CID 149458940
3-hydroxybutan-2-yl pentanoate
CID 19808005
[(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate
CID 148885650
[(1R)-2-chloro-1-phenylethyl] pentanoate
CID 71352661
(3-iodo-2-pentanoyloxyphenyl) pentanoate
CID 90032443
1-naphthalen-2-ylethyl pentanoate
CID 46886522
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
benzhydryl hexacosanoate
CID 23119643
2-(2-iodophenyl)hexanamide
CID 141277814
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate?
The IUPAC name of [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate (CID 159564747) is [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate.
What is the SMILES notation for [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate?
The canonical SMILES for [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate is CCCCC(=O)O[C@@H](C)[C@@H](OCOC)c1ccccc1I.
What is the InChIKey of [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate?
The InChIKey is MHBCIUQXZJRLGB-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H23IO4/c1-4-5-10-15(18)21-12(2)16(20-11-19-3)13-8-6-7-9-14(13)17/h6-9,12,16H,4-5,10-11H2,1-3H3/t12-,16+/m0/s1.
What are the key properties of [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate?
[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate has a molecular weight of 406.26 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate is sourced from PubChem (CID 159564747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).