(4S)-2-ethoxy-4-methylhexan-3-one

C9H18O2 — CID 58520522

IUPAC(4S)-2-ethoxy-4-methylhexan-3-one
SMILESCCOC(C)C(=O)[C@@H](C)CC
InChIInChI=1S/C9H18O2/c1-5-7(3)9(10)8(4)11-6-2/h7-8H,5-6H2,1-4H3/t7-,8?/m0/s1
InChIKeyCLNBSSFAXZXXDO-JAMMHHFISA-N
MW158.24 g/mol
LogP2.03
Rot. Bonds5

About (4S)-2-ethoxy-4-methylhexan-3-one

(4S)-2-ethoxy-4-methylhexan-3-one (PubChem CID 58520522) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (4S)-2-ethoxy-4-methylhexan-3-one.

Molecular Properties

Compound Name(4S)-2-ethoxy-4-methylhexan-3-one
PubChem CID58520522
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(4S)-2-ethoxy-4-methylhexan-3-one
SMILESCCOC(C)C(=O)[C@@H](C)CC
InChIInChI=1S/C9H18O2/c1-5-7(3)9(10)8(4)11-6-2/h7-8H,5-6H2,1-4H3/t7-,8?/m0/s1
InChIKeyCLNBSSFAXZXXDO-JAMMHHFISA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-ethoxy-4-methylhexan-3-one?
The IUPAC name of (4S)-2-ethoxy-4-methylhexan-3-one (CID 58520522) is (4S)-2-ethoxy-4-methylhexan-3-one.
What is the SMILES notation for (4S)-2-ethoxy-4-methylhexan-3-one?
The canonical SMILES for (4S)-2-ethoxy-4-methylhexan-3-one is CCOC(C)C(=O)[C@@H](C)CC.
What is the InChIKey of (4S)-2-ethoxy-4-methylhexan-3-one?
The InChIKey is CLNBSSFAXZXXDO-JAMMHHFISA-N. The full InChI is InChI=1S/C9H18O2/c1-5-7(3)9(10)8(4)11-6-2/h7-8H,5-6H2,1-4H3/t7-,8?/m0/s1.
What are the key properties of (4S)-2-ethoxy-4-methylhexan-3-one?
(4S)-2-ethoxy-4-methylhexan-3-one has a molecular weight of 158.24 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-ethoxy-4-methylhexan-3-one is sourced from PubChem (CID 58520522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).