11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one

C26H34O5 — CID 163096912

IUPAC11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one
SMILESCC(O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2)c1
InChIInChI=1S/C26H34O5/c1-20(27)7-5-3-2-4-6-8-23(28)15-11-22-12-16-25(30)26(19-22)31-18-17-21-9-13-24(29)14-10-21/h6,8-10,12-14,16,19-20,27,29-30H,2-5,7,11,15,17-18H2,1H3
InChIKeyGNZIJILWPAEDNL-UHFFFAOYSA-N
MW426.55 g/mol
LogP5.11
Rot. Bonds14

About 11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one

11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one (PubChem CID 163096912) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is 11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one.

Molecular Properties

Compound Name11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one
PubChem CID163096912
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one
SMILESCC(O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2)c1
InChIInChI=1S/C26H34O5/c1-20(27)7-5-3-2-4-6-8-23(28)15-11-22-12-16-25(30)26(19-22)31-18-17-21-9-13-24(29)14-10-21/h6,8-10,12-14,16,19-20,27,29-30H,2-5,7,11,15,17-18H2,1H3
InChIKeyGNZIJILWPAEDNL-UHFFFAOYSA-N
XLogP5.11
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one
CID 162839419
11-hydroxy-1-[4-hydroxy-3-[2-[4-hydroxy-2-(1H-indol-5-yl)phenyl]ethoxy]phenyl]dodec-4-en-3-one
CID 162868824
(E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one
CID 162827889
3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
CID 162972895
1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 163096000
1-[3-[2-[3-[[4-(diaminomethyl)phenyl]methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162823784
(Z,11S)-1-[3-[2-[3-[(1R)-1-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one
CID 162872101
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
CID 85050083
(E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one
CID 162831207
(9R)-1-[3-[2-[3-[[4-(diaminomethyl)phenyl]methyl]-4-hydroxy-2-(4-hydroxyphenyl)phenyl]ethoxy]-4-hydroxyphenyl]-9-methyl-11-phenylundec-4-en-3-one
CID 163006350
(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
(E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one
CID 162898704

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one?
The IUPAC name of 11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one (CID 163096912) is 11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one.
What is the SMILES notation for 11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one?
The canonical SMILES for 11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one is CC(O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)cc2)c1.
What is the InChIKey of 11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one?
The InChIKey is GNZIJILWPAEDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O5/c1-20(27)7-5-3-2-4-6-8-23(28)15-11-22-12-16-25(30)26(19-22)31-18-17-21-9-13-24(29)14-10-21/h6,8-10,12-14,16,19-20,27,29-30H,2-5,7,11,15,17-18H2,1H3.
What are the key properties of 11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one?
11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one has a molecular weight of 426.55 g/mol, XLogP of 5.11, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one is sourced from PubChem (CID 163096912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).