2-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]piperazin-1-yl]ethoxy]ethanol

C18H36N2O2 — CID 30327049

IUPAC2-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]piperazin-1-yl]ethoxy]ethanol
SMILESCC(C)=CCC[C@H](C)CCN1CCN(CCOCCO)CC1
InChIInChI=1S/C18H36N2O2/c1-17(2)5-4-6-18(3)7-8-19-9-11-20(12-10-19)13-15-22-16-14-21/h5,18,21H,4,6-16H2,1-3H3/t18-/m0/s1
InChIKeyAVTYPZOEMRMLSB-SFHVURJKSA-N
MW312.50 g/mol
LogP2.39
Rot. Bonds11

About 2-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]piperazin-1-yl]ethoxy]ethanol

2-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]piperazin-1-yl]ethoxy]ethanol (PubChem CID 30327049) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 2-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]piperazin-1-yl]ethoxy]ethanol
PubChem CID30327049
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Name2-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]piperazin-1-yl]ethoxy]ethanol
SMILESCC(C)=CCC[C@H](C)CCN1CCN(CCOCCO)CC1
InChIInChI=1S/C18H36N2O2/c1-17(2)5-4-6-18(3)7-8-19-9-11-20(12-10-19)13-15-22-16-14-21/h5,18,21H,4,6-16H2,1-3H3/t18-/m0/s1
InChIKeyAVTYPZOEMRMLSB-SFHVURJKSA-N
XLogP2.39
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[(2S)-2,6-dimethylhept-5-enyl]piperazin-1-yl]ethoxy]ethanol
CID 7013674
9-(3,7-dimethyloct-6-enoxy)nonan-1-ol
CID 175023026
2-[4-[(2S)-6-methylhept-5-en-2-yl]piperazin-1-yl]ethanol
CID 125482763
2-[2-[4-(3-aminopropyl)piperazin-1-yl]ethoxy]ethanol
CID 61070861
2-(2-pyrrolidin-1-ylethoxy)ethanol
CID 10080651
3,7-dimethyloct-6-en-1-ol;2-propan-2-yloxypropane
CID 174687264
1-[1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]ethanol
CID 103684371
(6S)-2,6-dimethyl-8-(2-methylpropoxy)oct-2-ene
CID 173253621
2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propanethioamide
CID 63341482
2-(6-methylhept-5-en-2-yloxy)ethanol
CID 13214227
ethane;2-[2-(4-pentylpiperazin-1-yl)ethoxy]ethanol;tungsten
CID 156720121
2-[4-[2-(6-methylheptoxy)ethyl]piperazin-1-yl]ethanol
CID 138647980

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]piperazin-1-yl]ethoxy]ethanol (CID 30327049) is 2-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]piperazin-1-yl]ethoxy]ethanol is CC(C)=CCC[C@H](C)CCN1CCN(CCOCCO)CC1.
What is the InChIKey of 2-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]piperazin-1-yl]ethoxy]ethanol?
The InChIKey is AVTYPZOEMRMLSB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H36N2O2/c1-17(2)5-4-6-18(3)7-8-19-9-11-20(12-10-19)13-15-22-16-14-21/h5,18,21H,4,6-16H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]piperazin-1-yl]ethoxy]ethanol?
2-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]piperazin-1-yl]ethoxy]ethanol has a molecular weight of 312.50 g/mol, XLogP of 2.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 30327049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).