butyl 3,3-dimethylbutanoate

C10H20O2 — CID 3020536

IUPACbutyl 3,3-dimethylbutanoate
SMILESCCCCOC(=O)CC(C)(C)C
InChIInChI=1S/C10H20O2/c1-5-6-7-12-9(11)8-10(2,3)4/h5-8H2,1-4H3
InChIKeyGXSOWLLSDPRKOM-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.77
Rot. Bonds4

About butyl 3,3-dimethylbutanoate

butyl 3,3-dimethylbutanoate (PubChem CID 3020536) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is butyl 3,3-dimethylbutanoate.

Molecular Properties

Compound Namebutyl 3,3-dimethylbutanoate
PubChem CID3020536
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Namebutyl 3,3-dimethylbutanoate
SMILESCCCCOC(=O)CC(C)(C)C
InChIInChI=1S/C10H20O2/c1-5-6-7-12-9(11)8-10(2,3)4/h5-8H2,1-4H3
InChIKeyGXSOWLLSDPRKOM-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.77
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 butyl 3,3-dimethylbutanoate?
The IUPAC name of butyl 3,3-dimethylbutanoate (CID 3020536) is butyl 3,3-dimethylbutanoate.
What is the SMILES notation for butyl 3,3-dimethylbutanoate?
The canonical SMILES for butyl 3,3-dimethylbutanoate is CCCCOC(=O)CC(C)(C)C.
What is the InChIKey of butyl 3,3-dimethylbutanoate?
The InChIKey is GXSOWLLSDPRKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-6-7-12-9(11)8-10(2,3)4/h5-8H2,1-4H3.
What are the key properties of butyl 3,3-dimethylbutanoate?
butyl 3,3-dimethylbutanoate has a molecular weight of 172.27 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,3-dimethylbutanoate is sourced from PubChem (CID 3020536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).