2-(4-hydroxyphenyl)ethyl (E,3S)-3-ethyl-4-formylhex-4-enoate

C17H22O4 — CID 58114286

IUPAC2-(4-hydroxyphenyl)ethyl (E,3S)-3-ethyl-4-formylhex-4-enoate
SMILESC/C=C(/C=O)[C@@H](CC)CC(=O)OCCc1ccc(O)cc1
InChIInChI=1S/C17H22O4/c1-3-14(15(4-2)12-18)11-17(20)21-10-9-13-5-7-16(19)8-6-13/h4-8,12,14,19H,3,9-11H2,1-2H3/b15-4-/t14-/m0/s1
InChIKeyXWGCOCZPWAQUAS-SMDZSXGUSA-N
MW290.36 g/mol
LogP3.04
Rot. Bonds8

About 2-(4-hydroxyphenyl)ethyl (E,3S)-3-ethyl-4-formylhex-4-enoate

2-(4-hydroxyphenyl)ethyl (E,3S)-3-ethyl-4-formylhex-4-enoate (PubChem CID 58114286) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl (E,3S)-3-ethyl-4-formylhex-4-enoate.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)ethyl (E,3S)-3-ethyl-4-formylhex-4-enoate
PubChem CID58114286
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-(4-hydroxyphenyl)ethyl (E,3S)-3-ethyl-4-formylhex-4-enoate
SMILESC/C=C(/C=O)[C@@H](CC)CC(=O)OCCc1ccc(O)cc1
InChIInChI=1S/C17H22O4/c1-3-14(15(4-2)12-18)11-17(20)21-10-9-13-5-7-16(19)8-6-13/h4-8,12,14,19H,3,9-11H2,1-2H3/b15-4-/t14-/m0/s1
InChIKeyXWGCOCZPWAQUAS-SMDZSXGUSA-N
XLogP3.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxyphenyl)ethyl 4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 73042908
2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate
CID 171349750
2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 42596926
2-(4-hydroxyphenyl)ethyl pentanoate
CID 54186146
2-(4-hydroxyphenyl)ethyl (E)-octadec-9-enoate
CID 21044048
2-(4-hydroxyphenyl)ethyl (2S)-2-hydroxypropanoate
CID 163078675
2-(4-methylphenyl)ethyl 3-(4-hydroxyphenyl)propanoate
CID 58446609
2-phenoxyethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 163255414
(Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid
CID 163397180
2-(4-hydroxyphenyl)ethyl 2-phenylacetate
CID 24850763
2-(4-hydroxyphenyl)ethyl 3-(4-methoxyphenyl)propanoate
CID 155323267
2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetic acid;bis(1-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]propan-2-one);4-(2-hydroxyethyl)phenol;2-(4-hydroxyphenyl)ethyl 2-[(3aS,4E,5S,6aR)-4-ethylidene-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-yl]acetate;2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 157470444

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)ethyl (E,3S)-3-ethyl-4-formylhex-4-enoate?
The IUPAC name of 2-(4-hydroxyphenyl)ethyl (E,3S)-3-ethyl-4-formylhex-4-enoate (CID 58114286) is 2-(4-hydroxyphenyl)ethyl (E,3S)-3-ethyl-4-formylhex-4-enoate.
What is the SMILES notation for 2-(4-hydroxyphenyl)ethyl (E,3S)-3-ethyl-4-formylhex-4-enoate?
The canonical SMILES for 2-(4-hydroxyphenyl)ethyl (E,3S)-3-ethyl-4-formylhex-4-enoate is C/C=C(/C=O)[C@@H](CC)CC(=O)OCCc1ccc(O)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)ethyl (E,3S)-3-ethyl-4-formylhex-4-enoate?
The InChIKey is XWGCOCZPWAQUAS-SMDZSXGUSA-N. The full InChI is InChI=1S/C17H22O4/c1-3-14(15(4-2)12-18)11-17(20)21-10-9-13-5-7-16(19)8-6-13/h4-8,12,14,19H,3,9-11H2,1-2H3/b15-4-/t14-/m0/s1.
What are the key properties of 2-(4-hydroxyphenyl)ethyl (E,3S)-3-ethyl-4-formylhex-4-enoate?
2-(4-hydroxyphenyl)ethyl (E,3S)-3-ethyl-4-formylhex-4-enoate has a molecular weight of 290.36 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)ethyl (E,3S)-3-ethyl-4-formylhex-4-enoate is sourced from PubChem (CID 58114286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).