butyl 3,3-dimethyl-2-propylpentanoate

C14H28O2 — CID 174689117

IUPACbutyl 3,3-dimethyl-2-propylpentanoate
SMILESCCCCOC(=O)C(CCC)C(C)(C)CC
InChIInChI=1S/C14H28O2/c1-6-9-11-16-13(15)12(10-7-2)14(4,5)8-3/h12H,6-11H2,1-5H3
InChIKeyNYNDGMBBQUTVHL-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.18
Rot. Bonds8

About butyl 3,3-dimethyl-2-propylpentanoate

butyl 3,3-dimethyl-2-propylpentanoate (PubChem CID 174689117) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is butyl 3,3-dimethyl-2-propylpentanoate.

Molecular Properties

Compound Namebutyl 3,3-dimethyl-2-propylpentanoate
PubChem CID174689117
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Namebutyl 3,3-dimethyl-2-propylpentanoate
SMILESCCCCOC(=O)C(CCC)C(C)(C)CC
InChIInChI=1S/C14H28O2/c1-6-9-11-16-13(15)12(10-7-2)14(4,5)8-3/h12H,6-11H2,1-5H3
InChIKeyNYNDGMBBQUTVHL-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.18
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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Related Compounds

butyl 2-butylhexanoate;stannane
CID 172996715
tetradecyl 2-tert-butylhexadecanoate
CID 174632732
butyl 2-(trifluoromethyl)octanoate
CID 87943129
butyl 2-butyldocosanoate
CID 175080024
butyl 2-ethylhexanoate;λ2-stannane
CID 174507842
decyl 3-(2-methylbutan-2-yl)dodecanoate
CID 169107537
2-hydroperoxyethyl 2-tert-butylhexanoate
CID 175037363
ethyl 3-ethyl-3-hydroxy-2-propylheptanoate
CID 83043578
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
butyl 2-acetyl-3-oxobutanoate
CID 4571459
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610

Frequently Asked Questions

What is the IUPAC name of butyl 3,3-dimethyl-2-propylpentanoate?
The IUPAC name of butyl 3,3-dimethyl-2-propylpentanoate (CID 174689117) is butyl 3,3-dimethyl-2-propylpentanoate.
What is the SMILES notation for butyl 3,3-dimethyl-2-propylpentanoate?
The canonical SMILES for butyl 3,3-dimethyl-2-propylpentanoate is CCCCOC(=O)C(CCC)C(C)(C)CC.
What is the InChIKey of butyl 3,3-dimethyl-2-propylpentanoate?
The InChIKey is NYNDGMBBQUTVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-6-9-11-16-13(15)12(10-7-2)14(4,5)8-3/h12H,6-11H2,1-5H3.
What are the key properties of butyl 3,3-dimethyl-2-propylpentanoate?
butyl 3,3-dimethyl-2-propylpentanoate has a molecular weight of 228.38 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,3-dimethyl-2-propylpentanoate is sourced from PubChem (CID 174689117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).