(3R,11R)-3-methoxydodec-6-yne-1,11-diol

C13H24O3 — CID 10775729

IUPAC(3R,11R)-3-methoxydodec-6-yne-1,11-diol
SMILESCO[C@@H](CCO)CCC#CCCC[C@@H](C)O
InChIInChI=1S/C13H24O3/c1-12(15)8-6-4-3-5-7-9-13(16-2)10-11-14/h12-15H,4,6-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyUGNMROJFNSMDJS-CHWSQXEVSA-N
MW228.33 g/mol
LogP1.72
Rot. Bonds8

About (3R,11R)-3-methoxydodec-6-yne-1,11-diol

(3R,11R)-3-methoxydodec-6-yne-1,11-diol (PubChem CID 10775729) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (3R,11R)-3-methoxydodec-6-yne-1,11-diol.

Molecular Properties

Compound Name(3R,11R)-3-methoxydodec-6-yne-1,11-diol
PubChem CID10775729
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(3R,11R)-3-methoxydodec-6-yne-1,11-diol
SMILESCO[C@@H](CCO)CCC#CCCC[C@@H](C)O
InChIInChI=1S/C13H24O3/c1-12(15)8-6-4-3-5-7-9-13(16-2)10-11-14/h12-15H,4,6-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyUGNMROJFNSMDJS-CHWSQXEVSA-N
XLogP1.72
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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henicosane-1,20-diol
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hexane-1,5-diol;propane-1,3-diol
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(2S,6R)-6-methoxynon-8-en-2-ol
CID 46186048
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CID 87928957

Frequently Asked Questions

What is the IUPAC name of (3R,11R)-3-methoxydodec-6-yne-1,11-diol?
The IUPAC name of (3R,11R)-3-methoxydodec-6-yne-1,11-diol (CID 10775729) is (3R,11R)-3-methoxydodec-6-yne-1,11-diol.
What is the SMILES notation for (3R,11R)-3-methoxydodec-6-yne-1,11-diol?
The canonical SMILES for (3R,11R)-3-methoxydodec-6-yne-1,11-diol is CO[C@@H](CCO)CCC#CCCC[C@@H](C)O.
What is the InChIKey of (3R,11R)-3-methoxydodec-6-yne-1,11-diol?
The InChIKey is UGNMROJFNSMDJS-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H24O3/c1-12(15)8-6-4-3-5-7-9-13(16-2)10-11-14/h12-15H,4,6-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (3R,11R)-3-methoxydodec-6-yne-1,11-diol?
(3R,11R)-3-methoxydodec-6-yne-1,11-diol has a molecular weight of 228.33 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11R)-3-methoxydodec-6-yne-1,11-diol is sourced from PubChem (CID 10775729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).