(4S)-4-(1-ethoxyethoxy)-5,5-dimethylhex-1-en-3-one

C12H22O3 — CID 10632427

IUPAC(4S)-4-(1-ethoxyethoxy)-5,5-dimethylhex-1-en-3-one
SMILESC=CC(=O)[C@@H](OC(C)OCC)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-7-10(13)11(12(4,5)6)15-9(3)14-8-2/h7,9,11H,1,8H2,2-6H3/t9?,11-/m1/s1
InChIKeyXSAROOUYKDXLFZ-HCCKASOXSA-N
MW214.30 g/mol
LogP2.56
Rot. Bonds6

About (4S)-4-(1-ethoxyethoxy)-5,5-dimethylhex-1-en-3-one

(4S)-4-(1-ethoxyethoxy)-5,5-dimethylhex-1-en-3-one (PubChem CID 10632427) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (4S)-4-(1-ethoxyethoxy)-5,5-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name(4S)-4-(1-ethoxyethoxy)-5,5-dimethylhex-1-en-3-one
PubChem CID10632427
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(4S)-4-(1-ethoxyethoxy)-5,5-dimethylhex-1-en-3-one
SMILESC=CC(=O)[C@@H](OC(C)OCC)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-7-10(13)11(12(4,5)6)15-9(3)14-8-2/h7,9,11H,1,8H2,2-6H3/t9?,11-/m1/s1
InChIKeyXSAROOUYKDXLFZ-HCCKASOXSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.56
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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Related Compounds

(4S)-4-(1-ethoxyethoxy)pent-1-en-3-one
CID 10583322
(4S)-4-(1-ethoxyethoxy)-5-methylhex-1-en-3-one
CID 10845720
4-(2,2-Dimethyl-4-oxohex-5-en-3-yl)oxy-5,5-dimethylhex-1-en-3-one
CID 18706094
4-Methoxy-5,5-dimethylhex-1-en-3-one
CID 116709713
4-Ethoxy-5,5-dimethylhex-1-en-3-one
CID 116709997

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1-ethoxyethoxy)-5,5-dimethylhex-1-en-3-one?
The IUPAC name of (4S)-4-(1-ethoxyethoxy)-5,5-dimethylhex-1-en-3-one (CID 10632427) is (4S)-4-(1-ethoxyethoxy)-5,5-dimethylhex-1-en-3-one.
What is the SMILES notation for (4S)-4-(1-ethoxyethoxy)-5,5-dimethylhex-1-en-3-one?
The canonical SMILES for (4S)-4-(1-ethoxyethoxy)-5,5-dimethylhex-1-en-3-one is C=CC(=O)[C@@H](OC(C)OCC)C(C)(C)C.
What is the InChIKey of (4S)-4-(1-ethoxyethoxy)-5,5-dimethylhex-1-en-3-one?
The InChIKey is XSAROOUYKDXLFZ-HCCKASOXSA-N. The full InChI is InChI=1S/C12H22O3/c1-7-10(13)11(12(4,5)6)15-9(3)14-8-2/h7,9,11H,1,8H2,2-6H3/t9?,11-/m1/s1.
What are the key properties of (4S)-4-(1-ethoxyethoxy)-5,5-dimethylhex-1-en-3-one?
(4S)-4-(1-ethoxyethoxy)-5,5-dimethylhex-1-en-3-one has a molecular weight of 214.30 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1-ethoxyethoxy)-5,5-dimethylhex-1-en-3-one is sourced from PubChem (CID 10632427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).