2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate

C17H22O5 — CID 171349750

IUPAC2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate
SMILESC/C=C(/C=O)[C@@H](COC)CC(=O)OCCc1ccc(O)cc1
InChIInChI=1S/C17H22O5/c1-3-14(11-18)15(12-21-2)10-17(20)22-9-8-13-4-6-16(19)7-5-13/h3-7,11,15,19H,8-10,12H2,1-2H3/b14-3-/t15-/m1/s1
InChIKeyADXUXBCEFRDYGI-QRKTZRNBSA-N
MW306.36 g/mol
LogP2.28
Rot. Bonds9

About 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate

2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate (PubChem CID 171349750) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate
PubChem CID171349750
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate
SMILESC/C=C(/C=O)[C@@H](COC)CC(=O)OCCc1ccc(O)cc1
InChIInChI=1S/C17H22O5/c1-3-14(11-18)15(12-21-2)10-17(20)22-9-8-13-4-6-16(19)7-5-13/h3-7,11,15,19H,8-10,12H2,1-2H3/b14-3-/t15-/m1/s1
InChIKeyADXUXBCEFRDYGI-QRKTZRNBSA-N
XLogP2.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate 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

2-(4-hydroxyphenyl)ethyl (E,3S)-3-ethyl-4-formylhex-4-enoate
CID 58114286
2-(4-hydroxyphenyl)ethyl 4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 73042908
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 3-(4-methoxyphenyl)propanoate
CID 155323267
2-(4-hydroxyphenyl)ethyl (2S)-2-hydroxypropanoate
CID 163078675
2-(4-hydroxyphenyl)ethyl pentanoate
CID 54186146
2-(4-methylphenyl)ethyl 3-(4-hydroxyphenyl)propanoate
CID 58446609
5-[2-(4-hydroxyphenyl)ethoxy]-3-[(2-methoxy-2-oxoacetyl)amino]-5-oxopentanoic acid
CID 25161267
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 (E)-octadec-9-enoate
CID 21044048

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate?
The IUPAC name of 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate (CID 171349750) is 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate.
What is the SMILES notation for 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate?
The canonical SMILES for 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate is C/C=C(/C=O)[C@@H](COC)CC(=O)OCCc1ccc(O)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate?
The InChIKey is ADXUXBCEFRDYGI-QRKTZRNBSA-N. The full InChI is InChI=1S/C17H22O5/c1-3-14(11-18)15(12-21-2)10-17(20)22-9-8-13-4-6-16(19)7-5-13/h3-7,11,15,19H,8-10,12H2,1-2H3/b14-3-/t15-/m1/s1.
What are the key properties of 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate?
2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate has a molecular weight of 306.36 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate is sourced from PubChem (CID 171349750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).