(4S)-4-(1-ethoxyethoxy)-5-methylhex-1-en-3-one

C11H20O3 — CID 10845720

IUPAC(4S)-4-(1-ethoxyethoxy)-5-methylhex-1-en-3-one
SMILESC=CC(=O)[C@@H](OC(C)OCC)C(C)C
InChIInChI=1S/C11H20O3/c1-6-10(12)11(8(3)4)14-9(5)13-7-2/h6,8-9,11H,1,7H2,2-5H3/t9?,11-/m0/s1
InChIKeyWSFSRUNIGJXJKZ-UMJHXOGRSA-N
MW200.28 g/mol
LogP2.17
Rot. Bonds7

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

(4S)-4-(1-ethoxyethoxy)-5-methylhex-1-en-3-one (PubChem CID 10845720) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (4S)-4-(1-ethoxyethoxy)-5-methylhex-1-en-3-one.

Molecular Properties

Compound Name(4S)-4-(1-ethoxyethoxy)-5-methylhex-1-en-3-one
PubChem CID10845720
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(4S)-4-(1-ethoxyethoxy)-5-methylhex-1-en-3-one
SMILESC=CC(=O)[C@@H](OC(C)OCC)C(C)C
InChIInChI=1S/C11H20O3/c1-6-10(12)11(8(3)4)14-9(5)13-7-2/h6,8-9,11H,1,7H2,2-5H3/t9?,11-/m0/s1
InChIKeyWSFSRUNIGJXJKZ-UMJHXOGRSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.17
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)-5,5-dimethylhex-1-en-3-one
CID 10632427
1,1-Diethoxyethane;5-methylhex-1-en-3-one
CID 88687479
(4R)-4-(methoxymethoxy)hex-1-en-3-one
CID 44513721
4-Ethoxy-5-methylhex-1-en-3-one
CID 116708816

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1-ethoxyethoxy)-5-methylhex-1-en-3-one?
The IUPAC name of (4S)-4-(1-ethoxyethoxy)-5-methylhex-1-en-3-one (CID 10845720) is (4S)-4-(1-ethoxyethoxy)-5-methylhex-1-en-3-one.
What is the SMILES notation for (4S)-4-(1-ethoxyethoxy)-5-methylhex-1-en-3-one?
The canonical SMILES for (4S)-4-(1-ethoxyethoxy)-5-methylhex-1-en-3-one is C=CC(=O)[C@@H](OC(C)OCC)C(C)C.
What is the InChIKey of (4S)-4-(1-ethoxyethoxy)-5-methylhex-1-en-3-one?
The InChIKey is WSFSRUNIGJXJKZ-UMJHXOGRSA-N. The full InChI is InChI=1S/C11H20O3/c1-6-10(12)11(8(3)4)14-9(5)13-7-2/h6,8-9,11H,1,7H2,2-5H3/t9?,11-/m0/s1.
What are the key properties of (4S)-4-(1-ethoxyethoxy)-5-methylhex-1-en-3-one?
(4S)-4-(1-ethoxyethoxy)-5-methylhex-1-en-3-one has a molecular weight of 200.28 g/mol, XLogP of 2.17, 7 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-methylhex-1-en-3-one is sourced from PubChem (CID 10845720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).