5-ethyl-2,5-dimethoxy-2-methylhept-3-yne

C12H22O2 — CID 89177338

IUPAC5-ethyl-2,5-dimethoxy-2-methylhept-3-yne
SMILESCCC(C#CC(C)(C)OC)(CC)OC
InChIInChI=1S/C12H22O2/c1-7-12(8-2,14-6)10-9-11(3,4)13-5/h7-8H2,1-6H3
InChIKeyCTBCBROSUQNFGC-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.62
Rot. Bonds4

About 5-ethyl-2,5-dimethoxy-2-methylhept-3-yne

5-ethyl-2,5-dimethoxy-2-methylhept-3-yne (PubChem CID 89177338) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-ethyl-2,5-dimethoxy-2-methylhept-3-yne.

Molecular Properties

Compound Name5-ethyl-2,5-dimethoxy-2-methylhept-3-yne
PubChem CID89177338
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name5-ethyl-2,5-dimethoxy-2-methylhept-3-yne
SMILESCCC(C#CC(C)(C)OC)(CC)OC
InChIInChI=1S/C12H22O2/c1-7-12(8-2,14-6)10-9-11(3,4)13-5/h7-8H2,1-6H3
InChIKeyCTBCBROSUQNFGC-UHFFFAOYSA-N
XLogP2.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Ethoxy-3-ethylpent-1-yne
CID 558202
1-Pentyne, 3-ethyl-3-methoxy-
CID 566077
1-Ethoxy-3-ethylpent-1-yn-3-ol
CID 14090226
2,7-Dimethyl-2,7-dimethoxy-3,5-octadiyne
CID 14175237
3-Ethyl-1-methoxypent-1-yn-3-ol
CID 134922878
3-Ethyl-1-propoxypent-1-yn-3-ol
CID 134987297
3-Ethyl-6-methoxyhex-4-yn-3-ol
CID 12549312
2,5-Dimethoxy-2,5-dimethylhex-3-yne
CID 15571018
3,6-Dimethoxy-3,6-dimethyloct-4-yne
CID 21349104
CID 57710639
CID 57710639
CID 57710643
CID 57710643
CID 57710657
CID 57710657

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2,5-dimethoxy-2-methylhept-3-yne?
The IUPAC name of 5-ethyl-2,5-dimethoxy-2-methylhept-3-yne (CID 89177338) is 5-ethyl-2,5-dimethoxy-2-methylhept-3-yne.
What is the SMILES notation for 5-ethyl-2,5-dimethoxy-2-methylhept-3-yne?
The canonical SMILES for 5-ethyl-2,5-dimethoxy-2-methylhept-3-yne is CCC(C#CC(C)(C)OC)(CC)OC.
What is the InChIKey of 5-ethyl-2,5-dimethoxy-2-methylhept-3-yne?
The InChIKey is CTBCBROSUQNFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-7-12(8-2,14-6)10-9-11(3,4)13-5/h7-8H2,1-6H3.
What are the key properties of 5-ethyl-2,5-dimethoxy-2-methylhept-3-yne?
5-ethyl-2,5-dimethoxy-2-methylhept-3-yne has a molecular weight of 198.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2,5-dimethoxy-2-methylhept-3-yne is sourced from PubChem (CID 89177338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).