1,3-dibutoxy-2,2,4-trimethylpentane

C16H34O2 — CID 22372600

IUPAC1,3-dibutoxy-2,2,4-trimethylpentane
SMILESCCCCOCC(C)(C)C(OCCCC)C(C)C
InChIInChI=1S/C16H34O2/c1-7-9-11-17-13-16(5,6)15(14(3)4)18-12-10-8-2/h14-15H,7-13H2,1-6H3
InChIKeyYQTOTJBZLHEOJW-UHFFFAOYSA-N
MW258.45 g/mol
LogP4.67
Rot. Bonds11

About 1,3-dibutoxy-2,2,4-trimethylpentane

1,3-dibutoxy-2,2,4-trimethylpentane (PubChem CID 22372600) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 1,3-dibutoxy-2,2,4-trimethylpentane.

Molecular Properties

Compound Name1,3-dibutoxy-2,2,4-trimethylpentane
PubChem CID22372600
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Name1,3-dibutoxy-2,2,4-trimethylpentane
SMILESCCCCOCC(C)(C)C(OCCCC)C(C)C
InChIInChI=1S/C16H34O2/c1-7-9-11-17-13-16(5,6)15(14(3)4)18-12-10-8-2/h14-15H,7-13H2,1-6H3
InChIKeyYQTOTJBZLHEOJW-UHFFFAOYSA-N
XLogP4.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutoxy-2,2,4-trimethylpentane?
The IUPAC name of 1,3-dibutoxy-2,2,4-trimethylpentane (CID 22372600) is 1,3-dibutoxy-2,2,4-trimethylpentane.
What is the SMILES notation for 1,3-dibutoxy-2,2,4-trimethylpentane?
The canonical SMILES for 1,3-dibutoxy-2,2,4-trimethylpentane is CCCCOCC(C)(C)C(OCCCC)C(C)C.
What is the InChIKey of 1,3-dibutoxy-2,2,4-trimethylpentane?
The InChIKey is YQTOTJBZLHEOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2/c1-7-9-11-17-13-16(5,6)15(14(3)4)18-12-10-8-2/h14-15H,7-13H2,1-6H3.
What are the key properties of 1,3-dibutoxy-2,2,4-trimethylpentane?
1,3-dibutoxy-2,2,4-trimethylpentane has a molecular weight of 258.45 g/mol, XLogP of 4.67, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutoxy-2,2,4-trimethylpentane is sourced from PubChem (CID 22372600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).