(3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate

C14H28O2 — CID 143331495

IUPAC(3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate
SMILESCCC(CC)(OC(C)=O)C(C)(C)C(C)(C)C
InChIInChI=1S/C14H28O2/c1-9-14(10-2,16-11(3)15)13(7,8)12(4,5)6/h9-10H2,1-8H3
InChIKeyTUUHKYROQKLRHQ-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.18
Rot. Bonds4

About (3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate

(3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate (PubChem CID 143331495) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is (3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate.

Molecular Properties

Compound Name(3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate
PubChem CID143331495
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name(3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate
SMILESCCC(CC)(OC(C)=O)C(C)(C)C(C)(C)C
InChIInChI=1S/C14H28O2/c1-9-14(10-2,16-11(3)15)13(7,8)12(4,5)6/h9-10H2,1-8H3
InChIKeyTUUHKYROQKLRHQ-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate?
The IUPAC name of (3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate (CID 143331495) is (3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate.
What is the SMILES notation for (3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate?
The canonical SMILES for (3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate is CCC(CC)(OC(C)=O)C(C)(C)C(C)(C)C.
What is the InChIKey of (3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate?
The InChIKey is TUUHKYROQKLRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-9-14(10-2,16-11(3)15)13(7,8)12(4,5)6/h9-10H2,1-8H3.
What are the key properties of (3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate?
(3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate has a molecular weight of 228.38 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-4,4,5,5-tetramethylhexan-3-yl) acetate is sourced from PubChem (CID 143331495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).