butyl 3,3-dibutoxy-4,4,4-trifluorobutanoate

C16H29F3O4 — CID 132579778

IUPACbutyl 3,3-dibutoxy-4,4,4-trifluorobutanoate
SMILESCCCCOC(=O)CC(OCCCC)(OCCCC)C(F)(F)F
InChIInChI=1S/C16H29F3O4/c1-4-7-10-21-14(20)13-15(16(17,18)19,22-11-8-5-2)23-12-9-6-3/h4-13H2,1-3H3
InChIKeyQTPCGHMLHVBJRM-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.61
Rot. Bonds13

About butyl 3,3-dibutoxy-4,4,4-trifluorobutanoate

butyl 3,3-dibutoxy-4,4,4-trifluorobutanoate (PubChem CID 132579778) has the molecular formula C16H29F3O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is butyl 3,3-dibutoxy-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namebutyl 3,3-dibutoxy-4,4,4-trifluorobutanoate
PubChem CID132579778
Molecular FormulaC16H29F3O4
Molecular Weight342.40 g/mol
Exact Mass342.20
IUPAC Namebutyl 3,3-dibutoxy-4,4,4-trifluorobutanoate
SMILESCCCCOC(=O)CC(OCCCC)(OCCCC)C(F)(F)F
InChIInChI=1S/C16H29F3O4/c1-4-7-10-21-14(20)13-15(16(17,18)19,22-11-8-5-2)23-12-9-6-3/h4-13H2,1-3H3
InChIKeyQTPCGHMLHVBJRM-UHFFFAOYSA-N
XLogP4.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 1542451
CID 1542451
CID 2775539
CID 2775539
CID 18931719
CID 18931719
CID 138990926
CID 138990926
CID 132579779
CID 132579779
CID 132579780
CID 132579780
CID 132579782
CID 132579782
CID 134998175
CID 134998175
CID 11579213
CID 11579213
CID 13227122
CID 13227122
CID 587948
CID 587948
CID 131860446
CID 131860446

Frequently Asked Questions

What is the IUPAC name of butyl 3,3-dibutoxy-4,4,4-trifluorobutanoate?
The IUPAC name of butyl 3,3-dibutoxy-4,4,4-trifluorobutanoate (CID 132579778) is butyl 3,3-dibutoxy-4,4,4-trifluorobutanoate.
What is the SMILES notation for butyl 3,3-dibutoxy-4,4,4-trifluorobutanoate?
The canonical SMILES for butyl 3,3-dibutoxy-4,4,4-trifluorobutanoate is CCCCOC(=O)CC(OCCCC)(OCCCC)C(F)(F)F.
What is the InChIKey of butyl 3,3-dibutoxy-4,4,4-trifluorobutanoate?
The InChIKey is QTPCGHMLHVBJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3O4/c1-4-7-10-21-14(20)13-15(16(17,18)19,22-11-8-5-2)23-12-9-6-3/h4-13H2,1-3H3.
What are the key properties of butyl 3,3-dibutoxy-4,4,4-trifluorobutanoate?
butyl 3,3-dibutoxy-4,4,4-trifluorobutanoate has a molecular weight of 342.40 g/mol, XLogP of 4.61, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,3-dibutoxy-4,4,4-trifluorobutanoate is sourced from PubChem (CID 132579778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).