3,4,5,6,6-pentamethylheptan-2-yl acetate

C14H28O2 — CID 126502522

IUPAC3,4,5,6,6-pentamethylheptan-2-yl acetate
SMILESCC(=O)OC(C)C(C)C(C)C(C)C(C)(C)C
InChIInChI=1S/C14H28O2/c1-9(11(3)14(6,7)8)10(2)12(4)16-13(5)15/h9-12H,1-8H3
InChIKeyAYMOBRDLPVZDHH-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.89
Rot. Bonds4

About 3,4,5,6,6-pentamethylheptan-2-yl acetate

3,4,5,6,6-pentamethylheptan-2-yl acetate (PubChem CID 126502522) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 3,4,5,6,6-pentamethylheptan-2-yl acetate.

Molecular Properties

Compound Name3,4,5,6,6-pentamethylheptan-2-yl acetate
PubChem CID126502522
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name3,4,5,6,6-pentamethylheptan-2-yl acetate
SMILESCC(=O)OC(C)C(C)C(C)C(C)C(C)(C)C
InChIInChI=1S/C14H28O2/c1-9(11(3)14(6,7)8)10(2)12(4)16-13(5)15/h9-12H,1-8H3
InChIKeyAYMOBRDLPVZDHH-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,6-pentamethylheptan-2-yl acetate?
The IUPAC name of 3,4,5,6,6-pentamethylheptan-2-yl acetate (CID 126502522) is 3,4,5,6,6-pentamethylheptan-2-yl acetate.
What is the SMILES notation for 3,4,5,6,6-pentamethylheptan-2-yl acetate?
The canonical SMILES for 3,4,5,6,6-pentamethylheptan-2-yl acetate is CC(=O)OC(C)C(C)C(C)C(C)C(C)(C)C.
What is the InChIKey of 3,4,5,6,6-pentamethylheptan-2-yl acetate?
The InChIKey is AYMOBRDLPVZDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-9(11(3)14(6,7)8)10(2)12(4)16-13(5)15/h9-12H,1-8H3.
What are the key properties of 3,4,5,6,6-pentamethylheptan-2-yl acetate?
3,4,5,6,6-pentamethylheptan-2-yl acetate has a molecular weight of 228.38 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,6-pentamethylheptan-2-yl acetate is sourced from PubChem (CID 126502522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).