(1S)-1-(1-ethoxyethoxy)-1-phenylbut-3-en-2-one

C14H18O3 — CID 10537646

IUPAC(1S)-1-(1-ethoxyethoxy)-1-phenylbut-3-en-2-one
SMILESC=CC(=O)[C@@H](OC(C)OCC)c1ccccc1
InChIInChI=1S/C14H18O3/c1-4-13(15)14(17-11(3)16-5-2)12-9-7-6-8-10-12/h4,6-11,14H,1,5H2,2-3H3/t11?,14-/m0/s1
InChIKeyGNTWCACXQZLUNR-IAXJKZSUSA-N
MW234.29 g/mol
LogP2.88
Rot. Bonds7

About (1S)-1-(1-ethoxyethoxy)-1-phenylbut-3-en-2-one

(1S)-1-(1-ethoxyethoxy)-1-phenylbut-3-en-2-one (PubChem CID 10537646) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1S)-1-(1-ethoxyethoxy)-1-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(1S)-1-(1-ethoxyethoxy)-1-phenylbut-3-en-2-one
PubChem CID10537646
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1S)-1-(1-ethoxyethoxy)-1-phenylbut-3-en-2-one
SMILESC=CC(=O)[C@@H](OC(C)OCC)c1ccccc1
InChIInChI=1S/C14H18O3/c1-4-13(15)14(17-11(3)16-5-2)12-9-7-6-8-10-12/h4,6-11,14H,1,5H2,2-3H3/t11?,14-/m0/s1
InChIKeyGNTWCACXQZLUNR-IAXJKZSUSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.88
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

2,2-Dimethoxy-2-phenylacetophenone
CID 90571
2,2-Diethoxyacetophenone
CID 22555
Benzoin ethyl ether
CID 101778
Methyl Benzoin
CID 98097
Ethanone, 2-(1-methylethoxy)-1,2-diphenyl-
CID 110912
Benzoin acetate
CID 95416
Benzoic acid, acetylmethyl ester
CID 23137
2,2-Di-sec-butoxyacetophenone
CID 93376
Benzoin isobutyl ether
CID 90794
Benzoic acid, hex-2-yl ester
CID 13130374
Benzoic acid, hex-3-yl ester
CID 45108325
1-Phenylethyl hexanoate
CID 103018

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-ethoxyethoxy)-1-phenylbut-3-en-2-one?
The IUPAC name of (1S)-1-(1-ethoxyethoxy)-1-phenylbut-3-en-2-one (CID 10537646) is (1S)-1-(1-ethoxyethoxy)-1-phenylbut-3-en-2-one.
What is the SMILES notation for (1S)-1-(1-ethoxyethoxy)-1-phenylbut-3-en-2-one?
The canonical SMILES for (1S)-1-(1-ethoxyethoxy)-1-phenylbut-3-en-2-one is C=CC(=O)[C@@H](OC(C)OCC)c1ccccc1.
What is the InChIKey of (1S)-1-(1-ethoxyethoxy)-1-phenylbut-3-en-2-one?
The InChIKey is GNTWCACXQZLUNR-IAXJKZSUSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-13(15)14(17-11(3)16-5-2)12-9-7-6-8-10-12/h4,6-11,14H,1,5H2,2-3H3/t11?,14-/m0/s1.
What are the key properties of (1S)-1-(1-ethoxyethoxy)-1-phenylbut-3-en-2-one?
(1S)-1-(1-ethoxyethoxy)-1-phenylbut-3-en-2-one has a molecular weight of 234.29 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-ethoxyethoxy)-1-phenylbut-3-en-2-one is sourced from PubChem (CID 10537646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).