3-ethynyl-7,7,7-trimethoxyheptan-1-ol

C12H22O4 — CID 10680969

IUPAC3-ethynyl-7,7,7-trimethoxyheptan-1-ol
SMILESC#CC(CCO)CCCC(OC)(OC)OC
InChIInChI=1S/C12H22O4/c1-5-11(8-10-13)7-6-9-12(14-2,15-3)16-4/h1,11,13H,6-10H2,2-4H3
InChIKeyRPHNQTQJYKUHJS-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.38
Rot. Bonds9

About 3-ethynyl-7,7,7-trimethoxyheptan-1-ol

3-ethynyl-7,7,7-trimethoxyheptan-1-ol (PubChem CID 10680969) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-ethynyl-7,7,7-trimethoxyheptan-1-ol.

Molecular Properties

Compound Name3-ethynyl-7,7,7-trimethoxyheptan-1-ol
PubChem CID10680969
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name3-ethynyl-7,7,7-trimethoxyheptan-1-ol
SMILESC#CC(CCO)CCCC(OC)(OC)OC
InChIInChI=1S/C12H22O4/c1-5-11(8-10-13)7-6-9-12(14-2,15-3)16-4/h1,11,13H,6-10H2,2-4H3
InChIKeyRPHNQTQJYKUHJS-UHFFFAOYSA-N
XLogP1.38
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-8,8-dimethoxyoctan-1-ol
CID 10703847
1,1,1,9,9,9-hexamethoxynonane
CID 161375349
1,1,1,23,23,23-hexamethoxytricosane
CID 150492552
1,1,1,27,27,27-hexamethoxyheptacosane
CID 150189125
1,1,1,25,25,25-hexamethoxypentacosane
CID 151063523
2-[bis(4,4,4-trimethoxybutyl)amino]ethanol
CID 167681274
1,3,5-triazine-2,4,6-triamine;4,4,4-trimethoxybutan-1-ol
CID 158234542
methyl 2-(2-hydroxyethyl)but-3-ynoate
CID 174599640
4-ethynyldodecane
CID 15570330
1,1,1-trimethoxytridecane
CID 102481821
(4S)-4-methoxy-8,8-dimethylnonan-1-ol
CID 118887633
CID 53438226
CID 53438226

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-7,7,7-trimethoxyheptan-1-ol?
The IUPAC name of 3-ethynyl-7,7,7-trimethoxyheptan-1-ol (CID 10680969) is 3-ethynyl-7,7,7-trimethoxyheptan-1-ol.
What is the SMILES notation for 3-ethynyl-7,7,7-trimethoxyheptan-1-ol?
The canonical SMILES for 3-ethynyl-7,7,7-trimethoxyheptan-1-ol is C#CC(CCO)CCCC(OC)(OC)OC.
What is the InChIKey of 3-ethynyl-7,7,7-trimethoxyheptan-1-ol?
The InChIKey is RPHNQTQJYKUHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-11(8-10-13)7-6-9-12(14-2,15-3)16-4/h1,11,13H,6-10H2,2-4H3.
What are the key properties of 3-ethynyl-7,7,7-trimethoxyheptan-1-ol?
3-ethynyl-7,7,7-trimethoxyheptan-1-ol has a molecular weight of 230.30 g/mol, XLogP of 1.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-7,7,7-trimethoxyheptan-1-ol is sourced from PubChem (CID 10680969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).