ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate

C21H30O5 — CID 23760348

IUPACethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/CC[C@@H](C)[C@H](O)c1ccc(OCCO)cc1
InChIInChI=1S/C21H30O5/c1-4-25-20(23)15-16(2)7-5-6-8-17(3)21(24)18-9-11-19(12-10-18)26-14-13-22/h5,7,9-12,15,17,21-22,24H,4,6,8,13-14H2,1-3H3/b7-5+,16-15+/t17-,21+/m1/s1
InChIKeyYZUGPNVWAMLTIF-YUSYOZLQSA-N
MW362.47 g/mol
LogP3.57
Rot. Bonds11

About ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate

ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate (PubChem CID 23760348) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate
PubChem CID23760348
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Nameethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/CC[C@@H](C)[C@H](O)c1ccc(OCCO)cc1
InChIInChI=1S/C21H30O5/c1-4-25-20(23)15-16(2)7-5-6-8-17(3)21(24)18-9-11-19(12-10-18)26-14-13-22/h5,7,9-12,15,17,21-22,24H,4,6,8,13-14H2,1-3H3/b7-5+,16-15+/t17-,21+/m1/s1
InChIKeyYZUGPNVWAMLTIF-YUSYOZLQSA-N
XLogP3.57
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate with MolForge

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Related Compounds

ethyl (2E,4E,8R)-8-hydroxy-8-[4-(2-hydroxyethoxy)phenyl]-3-methylocta-2,4-dienoate
CID 23760328
(E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
CID 23864980
[(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate
CID 23808057
prop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate
CID 23846718
(E,6S,7R)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
CID 23892782
(2E,4E,6R,7S)-N,7-dihydroxy-7-[4-(2-hydroxyethoxy)phenyl]-3,6-dimethylhepta-2,4-dienamide
CID 23789283
(E,6S,7R)-N-(2-aminophenyl)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
CID 23779048
ethyl (2E,4E,7S,8S)-8-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-8-hydroxy-7-methoxy-3-methylocta-2,4-dienoate
CID 23874681
2-[4-[1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
CID 20544404
(1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol
CID 23976788
(E,4R,5R)-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2,3,4-trimethylpent-2-enamide
CID 23874742
2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate
CID 11012548

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate (CID 23760348) is ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/CC[C@@H](C)[C@H](O)c1ccc(OCCO)cc1.
What is the InChIKey of ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate?
The InChIKey is YZUGPNVWAMLTIF-YUSYOZLQSA-N. The full InChI is InChI=1S/C21H30O5/c1-4-25-20(23)15-16(2)7-5-6-8-17(3)21(24)18-9-11-19(12-10-18)26-14-13-22/h5,7,9-12,15,17,21-22,24H,4,6,8,13-14H2,1-3H3/b7-5+,16-15+/t17-,21+/m1/s1.
What are the key properties of ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate?
ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate has a molecular weight of 362.47 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate is sourced from PubChem (CID 23760348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).