[(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate

C20H28O5 — CID 23975112

IUPAC[(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate
SMILESC=C(CCCC)C(=O)CC[C@H](OC(C)=O)c1cccc(OCCO)c1
InChIInChI=1S/C20H28O5/c1-4-5-7-15(2)19(23)10-11-20(25-16(3)22)17-8-6-9-18(14-17)24-13-12-21/h6,8-9,14,20-21H,2,4-5,7,10-13H2,1,3H3/t20-/m0/s1
InChIKeyQQAWYUQCFPZEFD-FQEVSTJZSA-N
MW348.44 g/mol
LogP3.76
Rot. Bonds12

About [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate

[(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate (PubChem CID 23975112) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate
PubChem CID23975112
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate
SMILESC=C(CCCC)C(=O)CC[C@H](OC(C)=O)c1cccc(OCCO)c1
InChIInChI=1S/C20H28O5/c1-4-5-7-15(2)19(23)10-11-20(25-16(3)22)17-8-6-9-18(14-17)24-13-12-21/h6,8-9,14,20-21H,2,4-5,7,10-13H2,1,3H3/t20-/m0/s1
InChIKeyQQAWYUQCFPZEFD-FQEVSTJZSA-N
XLogP3.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-(methoxymethyl)-4-oxohex-5-enyl] acetate
CID 23748763
[(1R)-1-[5-(hydroxymethyl)furan-2-yl]-5-methylidene-4-oxononyl] acetate
CID 23863813
[(1R)-1-[3-(2-hydroxyethoxy)phenyl]-6-methyl-5-methylidene-4-oxoheptyl] pyridine-3-carboxylate
CID 23919134
[(1S)-1-phenylpentyl] acetate
CID 12651064
[(Z,1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-quinolin-3-ylnon-3-enyl] pyridine-4-carboxylate
CID 23947559
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
(1S)-1-(3-butoxyphenyl)ethanol
CID 78933868
[4-(methylamino)-4-oxo-1-phenylbutyl] acetate
CID 71678078
1-(3-ethoxyphenyl)pentan-1-ol
CID 22486926
1-(3-butoxyphenyl)propan-1-ol
CID 83953800
4-(3-propan-2-ylphenoxy)butanoyl chloride
CID 82041570
2-(3-butoxyphenyl)-2-hydroxyacetonitrile
CID 162514765

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate?
The IUPAC name of [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate (CID 23975112) is [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate.
What is the SMILES notation for [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate?
The canonical SMILES for [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate is C=C(CCCC)C(=O)CC[C@H](OC(C)=O)c1cccc(OCCO)c1.
What is the InChIKey of [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate?
The InChIKey is QQAWYUQCFPZEFD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28O5/c1-4-5-7-15(2)19(23)10-11-20(25-16(3)22)17-8-6-9-18(14-17)24-13-12-21/h6,8-9,14,20-21H,2,4-5,7,10-13H2,1,3H3/t20-/m0/s1.
What are the key properties of [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate?
[(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate has a molecular weight of 348.44 g/mol, XLogP of 3.76, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-(2-hydroxyethoxy)phenyl]-5-methylidene-4-oxononyl] acetate is sourced from PubChem (CID 23975112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).