ethane;4-(1-propoxypropoxy)but-1-yne

C12H24O2 — CID 144667443

IUPACethane;4-(1-propoxypropoxy)but-1-yne
SMILESC#CCCOC(CC)OCCC.CC
InChIInChI=1S/C10H18O2.C2H6/c1-4-7-9-12-10(6-3)11-8-5-2;1-2/h1,10H,5-9H2,2-3H3;1-2H3
InChIKeyGQXCRBJXAUVLDZ-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.22
Rot. Bonds7

About ethane;4-(1-propoxypropoxy)but-1-yne

ethane;4-(1-propoxypropoxy)but-1-yne (PubChem CID 144667443) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is ethane;4-(1-propoxypropoxy)but-1-yne.

Molecular Properties

Compound Nameethane;4-(1-propoxypropoxy)but-1-yne
PubChem CID144667443
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Nameethane;4-(1-propoxypropoxy)but-1-yne
SMILESC#CCCOC(CC)OCCC.CC
InChIInChI=1S/C10H18O2.C2H6/c1-4-7-9-12-10(6-3)11-8-5-2;1-2/h1,10H,5-9H2,2-3H3;1-2H3
InChIKeyGQXCRBJXAUVLDZ-UHFFFAOYSA-N
XLogP3.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of ethane;4-(1-propoxypropoxy)but-1-yne?
The IUPAC name of ethane;4-(1-propoxypropoxy)but-1-yne (CID 144667443) is ethane;4-(1-propoxypropoxy)but-1-yne.
What is the SMILES notation for ethane;4-(1-propoxypropoxy)but-1-yne?
The canonical SMILES for ethane;4-(1-propoxypropoxy)but-1-yne is C#CCCOC(CC)OCCC.CC.
What is the InChIKey of ethane;4-(1-propoxypropoxy)but-1-yne?
The InChIKey is GQXCRBJXAUVLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2.C2H6/c1-4-7-9-12-10(6-3)11-8-5-2;1-2/h1,10H,5-9H2,2-3H3;1-2H3.
What are the key properties of ethane;4-(1-propoxypropoxy)but-1-yne?
ethane;4-(1-propoxypropoxy)but-1-yne has a molecular weight of 200.32 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(1-propoxypropoxy)but-1-yne is sourced from PubChem (CID 144667443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).