ethyl 3-butyl-2,2-dimethyloctanoate

C16H32O2 — CID 170228697

IUPACethyl 3-butyl-2,2-dimethyloctanoate
SMILESCCCCCC(CCCC)C(C)(C)C(=O)OCC
InChIInChI=1S/C16H32O2/c1-6-9-11-13-14(12-10-7-2)16(4,5)15(17)18-8-3/h14H,6-13H2,1-5H3
InChIKeyCQINWGGJKOPGLB-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.96
Rot. Bonds10

About ethyl 3-butyl-2,2-dimethyloctanoate

ethyl 3-butyl-2,2-dimethyloctanoate (PubChem CID 170228697) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is ethyl 3-butyl-2,2-dimethyloctanoate.

Molecular Properties

Compound Nameethyl 3-butyl-2,2-dimethyloctanoate
PubChem CID170228697
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Nameethyl 3-butyl-2,2-dimethyloctanoate
SMILESCCCCCC(CCCC)C(C)(C)C(=O)OCC
InChIInChI=1S/C16H32O2/c1-6-9-11-13-14(12-10-7-2)16(4,5)15(17)18-8-3/h14H,6-13H2,1-5H3
InChIKeyCQINWGGJKOPGLB-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 3-butyl-2,2-dimethyloctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate
CID 140868250
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
ethyl 3-bromo-2,2-dimethylheptanoate
CID 167616501
diethyl 2-butyl-2-pentadecan-6-ylpropanedioate
CID 58860149
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
azane;3-decyl-2,2-dimethyltridecanoic acid
CID 175058079
(1-ethoxy-1-oxooctan-2-yl) 3-ethyl-2,2,5-trimethylhexanoate
CID 135224838
ethyl 2-ethyldocosanoate
CID 175304380
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
acetic acid;ethyl 2,2,7,8,8-pentahexyltetradecanoate
CID 173015292
ethyl 3-(trifluoromethyl)heptanoate
CID 19890429

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-2,2-dimethyloctanoate?
The IUPAC name of ethyl 3-butyl-2,2-dimethyloctanoate (CID 170228697) is ethyl 3-butyl-2,2-dimethyloctanoate.
What is the SMILES notation for ethyl 3-butyl-2,2-dimethyloctanoate?
The canonical SMILES for ethyl 3-butyl-2,2-dimethyloctanoate is CCCCCC(CCCC)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 3-butyl-2,2-dimethyloctanoate?
The InChIKey is CQINWGGJKOPGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-6-9-11-13-14(12-10-7-2)16(4,5)15(17)18-8-3/h14H,6-13H2,1-5H3.
What are the key properties of ethyl 3-butyl-2,2-dimethyloctanoate?
ethyl 3-butyl-2,2-dimethyloctanoate has a molecular weight of 256.43 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-2,2-dimethyloctanoate is sourced from PubChem (CID 170228697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).