[(2S)-butan-2-yl] 3,3-dimethyloctanoate

C14H28O2 — CID 124660433

IUPAC[(2S)-butan-2-yl] 3,3-dimethyloctanoate
SMILESCCCCCC(C)(C)CC(=O)O[C@@H](C)CC
InChIInChI=1S/C14H28O2/c1-6-8-9-10-14(4,5)11-13(15)16-12(3)7-2/h12H,6-11H2,1-5H3/t12-/m0/s1
InChIKeyFCBJVINUIVSQJC-LBPRGKRZSA-N
MW228.38 g/mol
LogP4.32
Rot. Bonds8

About [(2S)-butan-2-yl] 3,3-dimethyloctanoate

[(2S)-butan-2-yl] 3,3-dimethyloctanoate (PubChem CID 124660433) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 3,3-dimethyloctanoate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 3,3-dimethyloctanoate
PubChem CID124660433
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name[(2S)-butan-2-yl] 3,3-dimethyloctanoate
SMILESCCCCCC(C)(C)CC(=O)O[C@@H](C)CC
InChIInChI=1S/C14H28O2/c1-6-8-9-10-14(4,5)11-13(15)16-12(3)7-2/h12H,6-11H2,1-5H3/t12-/m0/s1
InChIKeyFCBJVINUIVSQJC-LBPRGKRZSA-N
XLogP4.32
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 ≤ 54.32
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

(1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate
CID 88989143
methyl 3,3-dimethylhenicosanoate
CID 575395
3,3-dimethyloctanoic acid
CID 20501381
3,3-dimethyloctanoyl chloride
CID 56622990
butan-2-yl 4,4-dimethylpentanoate
CID 89192130
butan-2-yl 2-methylheptan-2-ylperoxy carbonate
CID 139911710
3,3-dimethylnonanoic acid
CID 5282685
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl 3-hydroxynonanoate
CID 3021445
[2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate
CID 169057613
butan-2-yl 3-hexoxypropanoate
CID 59789565
3-O-butan-2-yl 1-O-octyl propanedioate
CID 91703518

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 3,3-dimethyloctanoate?
The IUPAC name of [(2S)-butan-2-yl] 3,3-dimethyloctanoate (CID 124660433) is [(2S)-butan-2-yl] 3,3-dimethyloctanoate.
What is the SMILES notation for [(2S)-butan-2-yl] 3,3-dimethyloctanoate?
The canonical SMILES for [(2S)-butan-2-yl] 3,3-dimethyloctanoate is CCCCCC(C)(C)CC(=O)O[C@@H](C)CC.
What is the InChIKey of [(2S)-butan-2-yl] 3,3-dimethyloctanoate?
The InChIKey is FCBJVINUIVSQJC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H28O2/c1-6-8-9-10-14(4,5)11-13(15)16-12(3)7-2/h12H,6-11H2,1-5H3/t12-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 3,3-dimethyloctanoate?
[(2S)-butan-2-yl] 3,3-dimethyloctanoate has a molecular weight of 228.38 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 3,3-dimethyloctanoate is sourced from PubChem (CID 124660433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).