(2R)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropan-1-ol

C22H37IO3 — CID 10435096

IUPAC(2R)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropan-1-ol
SMILESCO[C@H](CO)COCCCCCCCCCCCCc1cccc(I)c1
InChIInChI=1S/C22H37IO3/c1-25-22(18-24)19-26-16-11-9-7-5-3-2-4-6-8-10-13-20-14-12-15-21(23)17-20/h12,14-15,17,22,24H,2-11,13,16,18-19H2,1H3/t22-/m1/s1
InChIKeyBLFXKGDGQWROON-JOCHJYFZSA-N
MW476.44 g/mol
LogP5.76
Rot. Bonds17

About (2R)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropan-1-ol

(2R)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropan-1-ol (PubChem CID 10435096) has the molecular formula C22H37IO3 and a molecular weight of 476.44 g/mol. Its IUPAC name is (2R)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropan-1-ol.

Molecular Properties

Compound Name(2R)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropan-1-ol
PubChem CID10435096
Molecular FormulaC22H37IO3
Molecular Weight476.44 g/mol
Exact Mass476.18
IUPAC Name(2R)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropan-1-ol
SMILESCO[C@H](CO)COCCCCCCCCCCCCc1cccc(I)c1
InChIInChI=1S/C22H37IO3/c1-25-22(18-24)19-26-16-11-9-7-5-3-2-4-6-8-10-13-20-14-12-15-21(23)17-20/h12,14-15,17,22,24H,2-11,13,16,18-19H2,1H3/t22-/m1/s1
InChIKeyBLFXKGDGQWROON-JOCHJYFZSA-N
XLogP5.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-3-(3-tetradecylphenoxy)propan-1-ol
CID 14992307
1-iodo-3-octylbenzene
CID 134966058
(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
1-iodo-3-[10-[(3-iodophenyl)methoxy]decoxymethyl]benzene
CID 101169604
2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 3081203
15-(3-iodophenyl)pentadecanoic acid
CID 14771645
2-methoxy-3-(3-silylpropoxy)propan-1-ol
CID 123457551
3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol
CID 67744686
methanesulfonic acid;(2R)-2-methoxy-3-octadecoxypropan-1-ol
CID 71407762
1-(9-methyldecyl)-3-(5-pentoxypentyl)benzene
CID 145255748
1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene
CID 155015067
1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene
CID 126562835

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropan-1-ol?
The IUPAC name of (2R)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropan-1-ol (CID 10435096) is (2R)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropan-1-ol.
What is the SMILES notation for (2R)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropan-1-ol?
The canonical SMILES for (2R)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropan-1-ol is CO[C@H](CO)COCCCCCCCCCCCCc1cccc(I)c1.
What is the InChIKey of (2R)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropan-1-ol?
The InChIKey is BLFXKGDGQWROON-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H37IO3/c1-25-22(18-24)19-26-16-11-9-7-5-3-2-4-6-8-10-13-20-14-12-15-21(23)17-20/h12,14-15,17,22,24H,2-11,13,16,18-19H2,1H3/t22-/m1/s1.
What are the key properties of (2R)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropan-1-ol?
(2R)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropan-1-ol has a molecular weight of 476.44 g/mol, XLogP of 5.76, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropan-1-ol is sourced from PubChem (CID 10435096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).