(2S)-2-(1-ethoxyethoxy)hex-4-en-3-one

C10H18O3 — CID 91219771

IUPAC(2S)-2-(1-ethoxyethoxy)hex-4-en-3-one
SMILESCC=CC(=O)[C@H](C)OC(C)OCC
InChIInChI=1S/C10H18O3/c1-5-7-10(11)8(3)13-9(4)12-6-2/h5,7-9H,6H2,1-4H3/t8-,9?/m0/s1
InChIKeyVPMVAXHJHKOFQT-IENPIDJESA-N
MW186.25 g/mol
LogP1.92
Rot. Bonds6

About (2S)-2-(1-ethoxyethoxy)hex-4-en-3-one

(2S)-2-(1-ethoxyethoxy)hex-4-en-3-one (PubChem CID 91219771) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S)-2-(1-ethoxyethoxy)hex-4-en-3-one.

Molecular Properties

Compound Name(2S)-2-(1-ethoxyethoxy)hex-4-en-3-one
PubChem CID91219771
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(2S)-2-(1-ethoxyethoxy)hex-4-en-3-one
SMILESCC=CC(=O)[C@H](C)OC(C)OCC
InChIInChI=1S/C10H18O3/c1-5-7-10(11)8(3)13-9(4)12-6-2/h5,7-9H,6H2,1-4H3/t8-,9?/m0/s1
InChIKeyVPMVAXHJHKOFQT-IENPIDJESA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-ethoxyethoxy)hex-4-en-3-one?
The IUPAC name of (2S)-2-(1-ethoxyethoxy)hex-4-en-3-one (CID 91219771) is (2S)-2-(1-ethoxyethoxy)hex-4-en-3-one.
What is the SMILES notation for (2S)-2-(1-ethoxyethoxy)hex-4-en-3-one?
The canonical SMILES for (2S)-2-(1-ethoxyethoxy)hex-4-en-3-one is CC=CC(=O)[C@H](C)OC(C)OCC.
What is the InChIKey of (2S)-2-(1-ethoxyethoxy)hex-4-en-3-one?
The InChIKey is VPMVAXHJHKOFQT-IENPIDJESA-N. The full InChI is InChI=1S/C10H18O3/c1-5-7-10(11)8(3)13-9(4)12-6-2/h5,7-9H,6H2,1-4H3/t8-,9?/m0/s1.
What are the key properties of (2S)-2-(1-ethoxyethoxy)hex-4-en-3-one?
(2S)-2-(1-ethoxyethoxy)hex-4-en-3-one has a molecular weight of 186.25 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-ethoxyethoxy)hex-4-en-3-one is sourced from PubChem (CID 91219771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).