5-methylhexan-2-yl acetate

C9H18O2 — CID 15648964

IUPAC5-methylhexan-2-yl acetate
SMILESCC(=O)OC(C)CCC(C)C
InChIInChI=1S/C9H18O2/c1-7(2)5-6-8(3)11-9(4)10/h7-8H,5-6H2,1-4H3
InChIKeyUQMBKKPRMAATOW-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.37
Rot. Bonds4

About 5-methylhexan-2-yl acetate

5-methylhexan-2-yl acetate (PubChem CID 15648964) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 5-methylhexan-2-yl acetate.

Molecular Properties

Compound Name5-methylhexan-2-yl acetate
PubChem CID15648964
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name5-methylhexan-2-yl acetate
SMILESCC(=O)OC(C)CCC(C)C
InChIInChI=1S/C9H18O2/c1-7(2)5-6-8(3)11-9(4)10/h7-8H,5-6H2,1-4H3
InChIKeyUQMBKKPRMAATOW-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methylhexan-2-yl acetate?
The IUPAC name of 5-methylhexan-2-yl acetate (CID 15648964) is 5-methylhexan-2-yl acetate.
What is the SMILES notation for 5-methylhexan-2-yl acetate?
The canonical SMILES for 5-methylhexan-2-yl acetate is CC(=O)OC(C)CCC(C)C.
What is the InChIKey of 5-methylhexan-2-yl acetate?
The InChIKey is UQMBKKPRMAATOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)5-6-8(3)11-9(4)10/h7-8H,5-6H2,1-4H3.
What are the key properties of 5-methylhexan-2-yl acetate?
5-methylhexan-2-yl acetate has a molecular weight of 158.24 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexan-2-yl acetate is sourced from PubChem (CID 15648964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).