1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene

C20H33IO2 — CID 101441069

IUPAC1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene
SMILESCCCCCCCCCC[C@@H](I)COCc1ccc(OC)cc1
InChIInChI=1S/C20H33IO2/c1-3-4-5-6-7-8-9-10-11-19(21)17-23-16-18-12-14-20(22-2)15-13-18/h12-15,19H,3-11,16-17H2,1-2H3/t19-/m1/s1
InChIKeyKKCTWTWWKNONIC-LJQANCHMSA-N
MW432.39 g/mol
LogP6.55
Rot. Bonds14

About 1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene

1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene (PubChem CID 101441069) has the molecular formula C20H33IO2 and a molecular weight of 432.39 g/mol. Its IUPAC name is 1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene
PubChem CID101441069
Molecular FormulaC20H33IO2
Molecular Weight432.39 g/mol
Exact Mass432.15
IUPAC Name1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene
SMILESCCCCCCCCCC[C@@H](I)COCc1ccc(OC)cc1
InChIInChI=1S/C20H33IO2/c1-3-4-5-6-7-8-9-10-11-19(21)17-23-16-18-12-14-20(22-2)15-13-18/h12-15,19H,3-11,16-17H2,1-2H3/t19-/m1/s1
InChIKeyKKCTWTWWKNONIC-LJQANCHMSA-N
XLogP6.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-(octoxymethyl)benzene
CID 11288168
(2R)-2-[(4-methoxyphenyl)methoxymethyl]hexan-1-ol
CID 101173431
1-(heptan-2-yloxymethyl)-4-methoxybenzene
CID 142701861
1-(4-methoxyphenyl)heptan-2-amine
CID 61079044
(2S,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methoxymethyl]-N-[(2-methylpropan-2-yl)oxy]octadecanamide
CID 142703859
1-(4-methoxyphenyl)nonan-2-ol
CID 62608606
N-[(4-methoxyphenyl)methoxy]hexan-1-amine
CID 54757761
1-(2-chlorooctyl)-4-methoxybenzene
CID 114753869
12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosanoic acid
CID 169097964
1-methoxy-4-[[4-(2-propylnonyl)phenoxy]methyl]benzene
CID 142632649
1-(4-methoxyphenyl)-N-methyldecan-2-amine
CID 63416962
1-(4-methoxyphenyl)nonan-3-ol
CID 65444716

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene?
The IUPAC name of 1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene (CID 101441069) is 1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene.
What is the SMILES notation for 1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene?
The canonical SMILES for 1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene is CCCCCCCCCC[C@@H](I)COCc1ccc(OC)cc1.
What is the InChIKey of 1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene?
The InChIKey is KKCTWTWWKNONIC-LJQANCHMSA-N. The full InChI is InChI=1S/C20H33IO2/c1-3-4-5-6-7-8-9-10-11-19(21)17-23-16-18-12-14-20(22-2)15-13-18/h12-15,19H,3-11,16-17H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene?
1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene has a molecular weight of 432.39 g/mol, XLogP of 6.55, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-iodododecoxy]methyl]-4-methoxybenzene is sourced from PubChem (CID 101441069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).