4,6,6-trimethylheptan-2-yl acetate

C12H24O2 — CID 2828529

IUPAC4,6,6-trimethylheptan-2-yl acetate
SMILESCC(=O)OC(C)CC(C)CC(C)(C)C
InChIInChI=1S/C12H24O2/c1-9(8-12(4,5)6)7-10(2)14-11(3)13/h9-10H,7-8H2,1-6H3
InChIKeyNBDTZVVEDLDLSG-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds4

About 4,6,6-trimethylheptan-2-yl acetate

4,6,6-trimethylheptan-2-yl acetate (PubChem CID 2828529) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 4,6,6-trimethylheptan-2-yl acetate.

Molecular Properties

Compound Name4,6,6-trimethylheptan-2-yl acetate
PubChem CID2828529
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name4,6,6-trimethylheptan-2-yl acetate
SMILESCC(=O)OC(C)CC(C)CC(C)(C)C
InChIInChI=1S/C12H24O2/c1-9(8-12(4,5)6)7-10(2)14-11(3)13/h9-10H,7-8H2,1-6H3
InChIKeyNBDTZVVEDLDLSG-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethylheptan-2-yl acetate?
The IUPAC name of 4,6,6-trimethylheptan-2-yl acetate (CID 2828529) is 4,6,6-trimethylheptan-2-yl acetate.
What is the SMILES notation for 4,6,6-trimethylheptan-2-yl acetate?
The canonical SMILES for 4,6,6-trimethylheptan-2-yl acetate is CC(=O)OC(C)CC(C)CC(C)(C)C.
What is the InChIKey of 4,6,6-trimethylheptan-2-yl acetate?
The InChIKey is NBDTZVVEDLDLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-9(8-12(4,5)6)7-10(2)14-11(3)13/h9-10H,7-8H2,1-6H3.
What are the key properties of 4,6,6-trimethylheptan-2-yl acetate?
4,6,6-trimethylheptan-2-yl acetate has a molecular weight of 200.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethylheptan-2-yl acetate is sourced from PubChem (CID 2828529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).