5-ethynyl-8,8-dimethoxyoctan-1-ol

C12H22O3 — CID 10703847

IUPAC5-ethynyl-8,8-dimethoxyoctan-1-ol
SMILESC#CC(CCCCO)CCC(OC)OC
InChIInChI=1S/C12H22O3/c1-4-11(7-5-6-10-13)8-9-12(14-2)15-3/h1,11-13H,5-10H2,2-3H3
InChIKeyRLPNIFISQVTDDK-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.80
Rot. Bonds9

About 5-ethynyl-8,8-dimethoxyoctan-1-ol

5-ethynyl-8,8-dimethoxyoctan-1-ol (PubChem CID 10703847) has the molecular formula C12H22O3 and a molecular weight of 214.31 g/mol. Its IUPAC name is 5-ethynyl-8,8-dimethoxyoctan-1-ol.

Molecular Properties

Compound Name5-ethynyl-8,8-dimethoxyoctan-1-ol
PubChem CID10703847
Molecular FormulaC12H22O3
Molecular Weight214.31 g/mol
Exact Mass214.16
IUPAC Name5-ethynyl-8,8-dimethoxyoctan-1-ol
SMILESC#CC(CCCCO)CCC(OC)OC
InChIInChI=1S/C12H22O3/c1-4-11(7-5-6-10-13)8-9-12(14-2)15-3/h1,11-13H,5-10H2,2-3H3
InChIKeyRLPNIFISQVTDDK-UHFFFAOYSA-N
XLogP1.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

12,12-dimethoxydodecan-1-ol
CID 71412944
3-ethynyl-7,7,7-trimethoxyheptan-1-ol
CID 10680969
2-(3,3-dimethoxypropyl)propane-1,3-diol
CID 19350817
4-ethynyldodecane
CID 15570330
2-methoxyoctadecane-1,18-diol
CID 139894208
(E)-17,17-dimethoxyheptadec-3-en-1-ol
CID 163205461
2-[6,6-dimethoxyhexyl(2-hydroxyethyl)amino]ethanol
CID 176937232
(4S)-4-methoxyundecan-1-ol
CID 53329455
7-methoxynonan-1-ol
CID 91306225
12-methoxyoctadecan-1-ol
CID 18347175
(4S)-4-methoxy-5-methylhexan-1-ol
CID 131848315
methoxymethane;octane-1,8-diol
CID 175193596

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-8,8-dimethoxyoctan-1-ol?
The IUPAC name of 5-ethynyl-8,8-dimethoxyoctan-1-ol (CID 10703847) is 5-ethynyl-8,8-dimethoxyoctan-1-ol.
What is the SMILES notation for 5-ethynyl-8,8-dimethoxyoctan-1-ol?
The canonical SMILES for 5-ethynyl-8,8-dimethoxyoctan-1-ol is C#CC(CCCCO)CCC(OC)OC.
What is the InChIKey of 5-ethynyl-8,8-dimethoxyoctan-1-ol?
The InChIKey is RLPNIFISQVTDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-11(7-5-6-10-13)8-9-12(14-2)15-3/h1,11-13H,5-10H2,2-3H3.
What are the key properties of 5-ethynyl-8,8-dimethoxyoctan-1-ol?
5-ethynyl-8,8-dimethoxyoctan-1-ol has a molecular weight of 214.31 g/mol, XLogP of 1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-8,8-dimethoxyoctan-1-ol is sourced from PubChem (CID 10703847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).