ethyl (E)-3-hydroxy-3-methyl-7-(4-phenylmethoxyphenyl)hept-4-enoate

C23H28O4 — CID 23466040

IUPACethyl (E)-3-hydroxy-3-methyl-7-(4-phenylmethoxyphenyl)hept-4-enoate
SMILESCCOC(=O)CC(C)(O)/C=C/CCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H28O4/c1-3-26-22(24)17-23(2,25)16-8-7-9-19-12-14-21(15-13-19)27-18-20-10-5-4-6-11-20/h4-6,8,10-16,25H,3,7,9,17-18H2,1-2H3/b16-8+
InChIKeyOIRPMTJVPRBOPN-LZYBPNLTSA-N
MW368.47 g/mol
LogP4.46
Rot. Bonds10

About ethyl (E)-3-hydroxy-3-methyl-7-(4-phenylmethoxyphenyl)hept-4-enoate

ethyl (E)-3-hydroxy-3-methyl-7-(4-phenylmethoxyphenyl)hept-4-enoate (PubChem CID 23466040) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-3-methyl-7-(4-phenylmethoxyphenyl)hept-4-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-3-methyl-7-(4-phenylmethoxyphenyl)hept-4-enoate
PubChem CID23466040
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Nameethyl (E)-3-hydroxy-3-methyl-7-(4-phenylmethoxyphenyl)hept-4-enoate
SMILESCCOC(=O)CC(C)(O)/C=C/CCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H28O4/c1-3-26-22(24)17-23(2,25)16-8-7-9-19-12-14-21(15-13-19)27-18-20-10-5-4-6-11-20/h4-6,8,10-16,25H,3,7,9,17-18H2,1-2H3/b16-8+
InChIKeyOIRPMTJVPRBOPN-LZYBPNLTSA-N
XLogP4.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377
ethyl 2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 19903100
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethyl 2-(4-phenylmethoxyanilino)acetate
CID 3652798
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
2-(4-phenylmethoxyphenyl)ethyl butanoate
CID 67494063
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 15953694
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
1-(4-phenylmethoxyphenyl)pentan-3-one
CID 18798710

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-3-methyl-7-(4-phenylmethoxyphenyl)hept-4-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-3-methyl-7-(4-phenylmethoxyphenyl)hept-4-enoate (CID 23466040) is ethyl (E)-3-hydroxy-3-methyl-7-(4-phenylmethoxyphenyl)hept-4-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-3-methyl-7-(4-phenylmethoxyphenyl)hept-4-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-3-methyl-7-(4-phenylmethoxyphenyl)hept-4-enoate is CCOC(=O)CC(C)(O)/C=C/CCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of ethyl (E)-3-hydroxy-3-methyl-7-(4-phenylmethoxyphenyl)hept-4-enoate?
The InChIKey is OIRPMTJVPRBOPN-LZYBPNLTSA-N. The full InChI is InChI=1S/C23H28O4/c1-3-26-22(24)17-23(2,25)16-8-7-9-19-12-14-21(15-13-19)27-18-20-10-5-4-6-11-20/h4-6,8,10-16,25H,3,7,9,17-18H2,1-2H3/b16-8+.
What are the key properties of ethyl (E)-3-hydroxy-3-methyl-7-(4-phenylmethoxyphenyl)hept-4-enoate?
ethyl (E)-3-hydroxy-3-methyl-7-(4-phenylmethoxyphenyl)hept-4-enoate has a molecular weight of 368.47 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-3-methyl-7-(4-phenylmethoxyphenyl)hept-4-enoate is sourced from PubChem (CID 23466040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).