3,3-dimethyl-1-propoxybutane

C9H20O — CID 23119320

IUPAC3,3-dimethyl-1-propoxybutane
SMILESCCCOCCC(C)(C)C
InChIInChI=1S/C9H20O/c1-5-7-10-8-6-9(2,3)4/h5-8H2,1-4H3
InChIKeyWDSPEDCTEPOHRC-UHFFFAOYSA-N
MW144.26 g/mol
LogP2.85
Rot. Bonds4

About 3,3-dimethyl-1-propoxybutane

3,3-dimethyl-1-propoxybutane (PubChem CID 23119320) has the molecular formula C9H20O and a molecular weight of 144.26 g/mol. Its IUPAC name is 3,3-dimethyl-1-propoxybutane.

Molecular Properties

Compound Name3,3-dimethyl-1-propoxybutane
PubChem CID23119320
Molecular FormulaC9H20O
Molecular Weight144.26 g/mol
Exact Mass144.15
IUPAC Name3,3-dimethyl-1-propoxybutane
SMILESCCCOCCC(C)(C)C
InChIInChI=1S/C9H20O/c1-5-7-10-8-6-9(2,3)4/h5-8H2,1-4H3
InChIKeyWDSPEDCTEPOHRC-UHFFFAOYSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.26
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-propoxybutane?
The IUPAC name of 3,3-dimethyl-1-propoxybutane (CID 23119320) is 3,3-dimethyl-1-propoxybutane.
What is the SMILES notation for 3,3-dimethyl-1-propoxybutane?
The canonical SMILES for 3,3-dimethyl-1-propoxybutane is CCCOCCC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-propoxybutane?
The InChIKey is WDSPEDCTEPOHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O/c1-5-7-10-8-6-9(2,3)4/h5-8H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-propoxybutane?
3,3-dimethyl-1-propoxybutane has a molecular weight of 144.26 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-propoxybutane is sourced from PubChem (CID 23119320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).