1-ethoxy-3-ethyl-3,4-dimethylhexane

C12H26O — CID 90857890

IUPAC1-ethoxy-3-ethyl-3,4-dimethylhexane
SMILESCCOCCC(C)(CC)C(C)CC
InChIInChI=1S/C12H26O/c1-6-11(4)12(5,7-2)9-10-13-8-3/h11H,6-10H2,1-5H3
InChIKeyAILXNVINAPZXSN-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.88
Rot. Bonds7

About 1-ethoxy-3-ethyl-3,4-dimethylhexane

1-ethoxy-3-ethyl-3,4-dimethylhexane (PubChem CID 90857890) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 1-ethoxy-3-ethyl-3,4-dimethylhexane.

Molecular Properties

Compound Name1-ethoxy-3-ethyl-3,4-dimethylhexane
PubChem CID90857890
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name1-ethoxy-3-ethyl-3,4-dimethylhexane
SMILESCCOCCC(C)(CC)C(C)CC
InChIInChI=1S/C12H26O/c1-6-11(4)12(5,7-2)9-10-13-8-3/h11H,6-10H2,1-5H3
InChIKeyAILXNVINAPZXSN-UHFFFAOYSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-1-ethoxy-3,4-dimethylpentane
CID 83153665
3-ethyl-3,4-dimethylhexan-1-ol
CID 139931255
2-butoxy-5-ethyl-2,5,6-trimethyloctane
CID 91518034
4-ethoxy-2-methylbutane-2-thiol
CID 11643948
2-ethyl-2,3-dimethylpentane-1-thiol
CID 123266767
6-ethyl-2,6,7-trimethylnon-2-ene
CID 123408225
3-ethyl-2,3-dimethyl-5-(2-methylbutan-2-yloxy)pentane-1-thiol
CID 123491559
4-ethoxy-2-ethyl-2-methyl-N-propan-2-ylbutan-1-amine
CID 62726303
1,5-diethoxy-3-methylpentan-3-amine
CID 91552736
4-ethoxy-1-methoxy-2,2-dimethylbutane
CID 102175651
5-ethoxy-2,3,3-trimethyl-N-propan-2-ylpentan-2-amine
CID 176679059
4-ethoxy-N,N-diethyl-2,2-dimethylbutan-1-amine
CID 160537822

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-ethyl-3,4-dimethylhexane?
The IUPAC name of 1-ethoxy-3-ethyl-3,4-dimethylhexane (CID 90857890) is 1-ethoxy-3-ethyl-3,4-dimethylhexane.
What is the SMILES notation for 1-ethoxy-3-ethyl-3,4-dimethylhexane?
The canonical SMILES for 1-ethoxy-3-ethyl-3,4-dimethylhexane is CCOCCC(C)(CC)C(C)CC.
What is the InChIKey of 1-ethoxy-3-ethyl-3,4-dimethylhexane?
The InChIKey is AILXNVINAPZXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O/c1-6-11(4)12(5,7-2)9-10-13-8-3/h11H,6-10H2,1-5H3.
What are the key properties of 1-ethoxy-3-ethyl-3,4-dimethylhexane?
1-ethoxy-3-ethyl-3,4-dimethylhexane has a molecular weight of 186.34 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-ethyl-3,4-dimethylhexane is sourced from PubChem (CID 90857890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).