2,2,6-trimethyl-3,3-di(propan-2-yloxy)heptane

C16H34O2 — CID 139690871

IUPAC2,2,6-trimethyl-3,3-di(propan-2-yloxy)heptane
SMILESCC(C)CCC(OC(C)C)(OC(C)C)C(C)(C)C
InChIInChI=1S/C16H34O2/c1-12(2)10-11-16(15(7,8)9,17-13(3)4)18-14(5)6/h12-14H,10-11H2,1-9H3
InChIKeyATTAEKRPACGESX-UHFFFAOYSA-N
MW258.45 g/mol
LogP5.01
Rot. Bonds7

About 2,2,6-trimethyl-3,3-di(propan-2-yloxy)heptane

2,2,6-trimethyl-3,3-di(propan-2-yloxy)heptane (PubChem CID 139690871) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 2,2,6-trimethyl-3,3-di(propan-2-yloxy)heptane.

Molecular Properties

Compound Name2,2,6-trimethyl-3,3-di(propan-2-yloxy)heptane
PubChem CID139690871
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Name2,2,6-trimethyl-3,3-di(propan-2-yloxy)heptane
SMILESCC(C)CCC(OC(C)C)(OC(C)C)C(C)(C)C
InChIInChI=1S/C16H34O2/c1-12(2)10-11-16(15(7,8)9,17-13(3)4)18-14(5)6/h12-14H,10-11H2,1-9H3
InChIKeyATTAEKRPACGESX-UHFFFAOYSA-N
XLogP5.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.45
LogP ≤ 55.01
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

3,3,6-trimethylhept-1-yne
CID 54515763
2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane
CID 158412329
2,5,8-trimethylnonan-5-ol
CID 58574498
tris(2,8-dimethyl-5-(3-methylbutyl)-5-(2-methylpropyl)nonane);methane
CID 167580098
2,6,6,10-tetramethylundecane-5,5-diol
CID 141261588
dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate
CID 139692191
5-(3,3-dimethylbutyl)-2,2,8,8-tetramethyl-5-(3-methylbutyl)nonane
CID 167654054
2,5-dimethylhexan-2-ol;ethene
CID 144803935
2-methyl-2-propan-2-yloxypropane;propan-2-ol
CID 88729747
ethane;1,1,1-trifluoro-4-methylpentane
CID 142517870
2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate
CID 21248465
1-methoxy-2,5-dimethylhexan-2-amine
CID 62619989

Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-3,3-di(propan-2-yloxy)heptane?
The IUPAC name of 2,2,6-trimethyl-3,3-di(propan-2-yloxy)heptane (CID 139690871) is 2,2,6-trimethyl-3,3-di(propan-2-yloxy)heptane.
What is the SMILES notation for 2,2,6-trimethyl-3,3-di(propan-2-yloxy)heptane?
The canonical SMILES for 2,2,6-trimethyl-3,3-di(propan-2-yloxy)heptane is CC(C)CCC(OC(C)C)(OC(C)C)C(C)(C)C.
What is the InChIKey of 2,2,6-trimethyl-3,3-di(propan-2-yloxy)heptane?
The InChIKey is ATTAEKRPACGESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2/c1-12(2)10-11-16(15(7,8)9,17-13(3)4)18-14(5)6/h12-14H,10-11H2,1-9H3.
What are the key properties of 2,2,6-trimethyl-3,3-di(propan-2-yloxy)heptane?
2,2,6-trimethyl-3,3-di(propan-2-yloxy)heptane has a molecular weight of 258.45 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-3,3-di(propan-2-yloxy)heptane is sourced from PubChem (CID 139690871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).