1,1-diethoxy-3,5,5-trimethylhexane

C13H28O2 — CID 3021099

IUPAC1,1-diethoxy-3,5,5-trimethylhexane
SMILESCCOC(CC(C)CC(C)(C)C)OCC
InChIInChI=1S/C13H28O2/c1-7-14-12(15-8-2)9-11(3)10-13(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeySXOLJHFGARCGQT-UHFFFAOYSA-N
MW216.36 g/mol
LogP3.85
Rot. Bonds7

About 1,1-diethoxy-3,5,5-trimethylhexane

1,1-diethoxy-3,5,5-trimethylhexane (PubChem CID 3021099) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 1,1-diethoxy-3,5,5-trimethylhexane.

Molecular Properties

Compound Name1,1-diethoxy-3,5,5-trimethylhexane
PubChem CID3021099
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name1,1-diethoxy-3,5,5-trimethylhexane
SMILESCCOC(CC(C)CC(C)(C)C)OCC
InChIInChI=1S/C13H28O2/c1-7-14-12(15-8-2)9-11(3)10-13(4,5)6/h11-12H,7-10H2,1-6H3
InChIKeySXOLJHFGARCGQT-UHFFFAOYSA-N
XLogP3.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Acetaldehyde hexyl isoamyl acetal
CID 53422473
Hexane, 1,1-dimethoxy-3,5,5-trimethyl-
CID 166344
1,1'-(Isobutylidenebis(oxy))bis(2-ethylhexane)
CID 89243
1,1-Diethoxy-2-ethylhexane
CID 12504289
2-(2,4,4-Trimethylpentyl)-1,3-dioxolane
CID 3565903
2-Propylpentanal diethyl acetal
CID 130159
5-Methylhexanal diethyl acetal
CID 21826203
1,1-Bis([2-ethylhexyl]oxy)-2-ethylhexane
CID 85788881
5,11-Diethyl-8-methyl-7,9-dioxapentadecane
CID 12573395
3-Methyl-6-ethyl--2,4-dioxadecane
CID 89729551
4-Methoxy-5-methyl-1,1-di(propan-2-yloxy)hexane
CID 11032174
3-Methyl-1,6,6-trimethoxyhexane
CID 15931701

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-3,5,5-trimethylhexane?
The IUPAC name of 1,1-diethoxy-3,5,5-trimethylhexane (CID 3021099) is 1,1-diethoxy-3,5,5-trimethylhexane.
What is the SMILES notation for 1,1-diethoxy-3,5,5-trimethylhexane?
The canonical SMILES for 1,1-diethoxy-3,5,5-trimethylhexane is CCOC(CC(C)CC(C)(C)C)OCC.
What is the InChIKey of 1,1-diethoxy-3,5,5-trimethylhexane?
The InChIKey is SXOLJHFGARCGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-7-14-12(15-8-2)9-11(3)10-13(4,5)6/h11-12H,7-10H2,1-6H3.
What are the key properties of 1,1-diethoxy-3,5,5-trimethylhexane?
1,1-diethoxy-3,5,5-trimethylhexane has a molecular weight of 216.36 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-3,5,5-trimethylhexane is sourced from PubChem (CID 3021099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).