(2R,3S)-3-iodo-2-methoxyundecane

C12H25IO — CID 100927296

IUPAC(2R,3S)-3-iodo-2-methoxyundecane
SMILESCCCCCCCC[C@H](I)[C@@H](C)OC
InChIInChI=1S/C12H25IO/c1-4-5-6-7-8-9-10-12(13)11(2)14-3/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyCNGFRTVGTQYVDM-NEPJUHHUSA-N
MW312.24 g/mol
LogP4.58
Rot. Bonds9

About (2R,3S)-3-iodo-2-methoxyundecane

(2R,3S)-3-iodo-2-methoxyundecane (PubChem CID 100927296) has the molecular formula C12H25IO and a molecular weight of 312.24 g/mol. Its IUPAC name is (2R,3S)-3-iodo-2-methoxyundecane.

Molecular Properties

Compound Name(2R,3S)-3-iodo-2-methoxyundecane
PubChem CID100927296
Molecular FormulaC12H25IO
Molecular Weight312.24 g/mol
Exact Mass312.10
IUPAC Name(2R,3S)-3-iodo-2-methoxyundecane
SMILESCCCCCCCC[C@H](I)[C@@H](C)OC
InChIInChI=1S/C12H25IO/c1-4-5-6-7-8-9-10-12(13)11(2)14-3/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyCNGFRTVGTQYVDM-NEPJUHHUSA-N
XLogP4.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2,3-diiododecane
CID 14475432
2-iodooctadecane
CID 138596673
(4R,5S)-5-iodo-4-methoxytridec-1-ene
CID 102090844
1,1-dimethoxytetradecane
CID 13265409
(5S)-5-methoxyundecane
CID 118889956
sodium dodecane-2-thiolate
CID 23677262
2-ethoxy-3-methoxynonane
CID 175129428
2-methoxyheptadecan-5-amine
CID 105138558
7-iodotetradecane
CID 87229248
6-iodododecane
CID 19090932
1,1-dichloroheptane
CID 13184
decyl-dimethyl-nonylphosphanium
CID 87732648

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-iodo-2-methoxyundecane?
The IUPAC name of (2R,3S)-3-iodo-2-methoxyundecane (CID 100927296) is (2R,3S)-3-iodo-2-methoxyundecane.
What is the SMILES notation for (2R,3S)-3-iodo-2-methoxyundecane?
The canonical SMILES for (2R,3S)-3-iodo-2-methoxyundecane is CCCCCCCC[C@H](I)[C@@H](C)OC.
What is the InChIKey of (2R,3S)-3-iodo-2-methoxyundecane?
The InChIKey is CNGFRTVGTQYVDM-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H25IO/c1-4-5-6-7-8-9-10-12(13)11(2)14-3/h11-12H,4-10H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (2R,3S)-3-iodo-2-methoxyundecane?
(2R,3S)-3-iodo-2-methoxyundecane has a molecular weight of 312.24 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-iodo-2-methoxyundecane is sourced from PubChem (CID 100927296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).