5-ethoxy-5-methylhex-1-yne

C9H16O — CID 126603890

IUPAC5-ethoxy-5-methylhex-1-yne
SMILESC#CCCC(C)(C)OCC
InChIInChI=1S/C9H16O/c1-5-7-8-9(3,4)10-6-2/h1H,6-8H2,2-4H3
InChIKeyHRPOPHYLAIYVAN-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.21
Rot. Bonds4

About 5-ethoxy-5-methylhex-1-yne

5-ethoxy-5-methylhex-1-yne (PubChem CID 126603890) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 5-ethoxy-5-methylhex-1-yne.

Molecular Properties

Compound Name5-ethoxy-5-methylhex-1-yne
PubChem CID126603890
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name5-ethoxy-5-methylhex-1-yne
SMILESC#CCCC(C)(C)OCC
InChIInChI=1S/C9H16O/c1-5-7-8-9(3,4)10-6-2/h1H,6-8H2,2-4H3
InChIKeyHRPOPHYLAIYVAN-UHFFFAOYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N,N-bis(3-ethoxy-3-methylbutyl)-3-methylbutan-1-amine
CID 155135764
2-methylhex-5-yn-2-ol
CID 10996988
2-ethoxy-2-methylundecane
CID 150956805
(3-ethoxy-3-methylbutyl)hydrazine
CID 174243027
3-ethoxy-3-ethyloct-7-yn-4-ol
CID 116752445
2-methylhex-5-yn-2-yl 2-(dimethylamino)acetate
CID 170985245
9,9-dimethyldec-1-yne
CID 169300385
3,3-dimethylocta-1,7-diyne
CID 122240234
2-ethyl-2-methylhex-5-ynal
CID 131070429
diethyl 2-but-3-ynyl-2-ethylpropanedioate
CID 103972995
tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate
CID 10972404
(3-ethoxy-3-methyloct-7-yn-4-yl)hydrazine
CID 105274762

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-5-methylhex-1-yne?
The IUPAC name of 5-ethoxy-5-methylhex-1-yne (CID 126603890) is 5-ethoxy-5-methylhex-1-yne.
What is the SMILES notation for 5-ethoxy-5-methylhex-1-yne?
The canonical SMILES for 5-ethoxy-5-methylhex-1-yne is C#CCCC(C)(C)OCC.
What is the InChIKey of 5-ethoxy-5-methylhex-1-yne?
The InChIKey is HRPOPHYLAIYVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-5-7-8-9(3,4)10-6-2/h1H,6-8H2,2-4H3.
What are the key properties of 5-ethoxy-5-methylhex-1-yne?
5-ethoxy-5-methylhex-1-yne has a molecular weight of 140.23 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-5-methylhex-1-yne is sourced from PubChem (CID 126603890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).