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

C19H26O5 — CID 23760328

IUPACethyl (2E,4E,8R)-8-hydroxy-8-[4-(2-hydroxyethoxy)phenyl]-3-methylocta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/CC[C@@H](O)c1ccc(OCCO)cc1
InChIInChI=1S/C19H26O5/c1-3-23-19(22)14-15(2)6-4-5-7-18(21)16-8-10-17(11-9-16)24-13-12-20/h4,6,8-11,14,18,20-21H,3,5,7,12-13H2,1-2H3/b6-4+,15-14+/t18-/m1/s1
InChIKeyHTHJZHNOAQFPJI-CRZWYRQDSA-N
MW334.41 g/mol
LogP2.94
Rot. Bonds10

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

ethyl (2E,4E,8R)-8-hydroxy-8-[4-(2-hydroxyethoxy)phenyl]-3-methylocta-2,4-dienoate (PubChem CID 23760328) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is ethyl (2E,4E,8R)-8-hydroxy-8-[4-(2-hydroxyethoxy)phenyl]-3-methylocta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,8R)-8-hydroxy-8-[4-(2-hydroxyethoxy)phenyl]-3-methylocta-2,4-dienoate
PubChem CID23760328
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Nameethyl (2E,4E,8R)-8-hydroxy-8-[4-(2-hydroxyethoxy)phenyl]-3-methylocta-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/CC[C@@H](O)c1ccc(OCCO)cc1
InChIInChI=1S/C19H26O5/c1-3-23-19(22)14-15(2)6-4-5-7-18(21)16-8-10-17(11-9-16)24-13-12-20/h4,6,8-11,14,18,20-21H,3,5,7,12-13H2,1-2H3/b6-4+,15-14+/t18-/m1/s1
InChIKeyHTHJZHNOAQFPJI-CRZWYRQDSA-N
XLogP2.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.94
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'}

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Related Compounds

ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate
CID 23760348
(E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide
CID 23920857
(E,5S)-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]-3-methylpent-2-enamide
CID 23846706
2-phenoxyethyl (2E,4E)-3-methylundeca-2,4-dienoate
CID 11012548
(E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
CID 23864980
[(1S,4E,6E)-8-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-6-methyl-8-oxoocta-4,6-dienyl] N-(4-methoxyphenyl)carbamate
CID 23874719
3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one
CID 70468095
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438
1-(4-ethoxyphenyl)pent-4-en-1-ol
CID 115804789
2-[4-[1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
CID 20544404
ethyl (2E,4E,6R,7R)-7-[(2,4-difluorophenyl)carbamoyloxy]-7-[4-(2-hydroxyethoxy)phenyl]-3,5,6-trimethylhepta-2,4-dienoate
CID 23902585
(2E,4E,6R,7S)-N,7-dihydroxy-7-[4-(2-hydroxyethoxy)phenyl]-3,6-dimethylhepta-2,4-dienamide
CID 23789283

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,8R)-8-hydroxy-8-[4-(2-hydroxyethoxy)phenyl]-3-methylocta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,8R)-8-hydroxy-8-[4-(2-hydroxyethoxy)phenyl]-3-methylocta-2,4-dienoate (CID 23760328) is ethyl (2E,4E,8R)-8-hydroxy-8-[4-(2-hydroxyethoxy)phenyl]-3-methylocta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,8R)-8-hydroxy-8-[4-(2-hydroxyethoxy)phenyl]-3-methylocta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,8R)-8-hydroxy-8-[4-(2-hydroxyethoxy)phenyl]-3-methylocta-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/CC[C@@H](O)c1ccc(OCCO)cc1.
What is the InChIKey of ethyl (2E,4E,8R)-8-hydroxy-8-[4-(2-hydroxyethoxy)phenyl]-3-methylocta-2,4-dienoate?
The InChIKey is HTHJZHNOAQFPJI-CRZWYRQDSA-N. The full InChI is InChI=1S/C19H26O5/c1-3-23-19(22)14-15(2)6-4-5-7-18(21)16-8-10-17(11-9-16)24-13-12-20/h4,6,8-11,14,18,20-21H,3,5,7,12-13H2,1-2H3/b6-4+,15-14+/t18-/m1/s1.
What are the key properties of ethyl (2E,4E,8R)-8-hydroxy-8-[4-(2-hydroxyethoxy)phenyl]-3-methylocta-2,4-dienoate?
ethyl (2E,4E,8R)-8-hydroxy-8-[4-(2-hydroxyethoxy)phenyl]-3-methylocta-2,4-dienoate has a molecular weight of 334.41 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,8R)-8-hydroxy-8-[4-(2-hydroxyethoxy)phenyl]-3-methylocta-2,4-dienoate is sourced from PubChem (CID 23760328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).