2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate;2-[4-(2-methylpropyl)phenyl]propanoic acid

C30H38O7 — CID 42596926

IUPAC2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESC/C=C(/C=O)[C@@H](CC=O)CC(=O)OCCc1ccc(O)cc1.CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C17H20O5.C13H18O2/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h2-6,9,12,15,20H,7-8,10-11H2,1H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/b14-2-;/t15-;/m0./s1
InChIKeyMLHSYMIUJXNJTH-AWXDTBNOSA-N
MW510.63 g/mol
LogP5.29
Rot. Bonds13

About 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate;2-[4-(2-methylpropyl)phenyl]propanoic acid

2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate;2-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 42596926) has the molecular formula C30H38O7 and a molecular weight of 510.63 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate;2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID42596926
Molecular FormulaC30H38O7
Molecular Weight510.63 g/mol
Exact Mass510.26
IUPAC Name2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESC/C=C(/C=O)[C@@H](CC=O)CC(=O)OCCc1ccc(O)cc1.CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C17H20O5.C13H18O2/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h2-6,9,12,15,20H,7-8,10-11H2,1H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/b14-2-;/t15-;/m0./s1
InChIKeyMLHSYMIUJXNJTH-AWXDTBNOSA-N
XLogP5.29
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-ethyl-4-formylhex-4-enoate
CID 58114286
2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate
CID 171349750
2-phenoxyethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 163255414
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 70397497
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
CID 169425922
CID 169425922
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 46175191
(2S,3R)-2-amino-3-hydroxybutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 68525952

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate;2-[4-(2-methylpropyl)phenyl]propanoic acid (CID 42596926) is 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate;2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate;2-[4-(2-methylpropyl)phenyl]propanoic acid is C/C=C(/C=O)[C@@H](CC=O)CC(=O)OCCc1ccc(O)cc1.CC(C)Cc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is MLHSYMIUJXNJTH-AWXDTBNOSA-N. The full InChI is InChI=1S/C17H20O5.C13H18O2/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h2-6,9,12,15,20H,7-8,10-11H2,1H3;4-7,9-10H,8H2,1-3H3,(H,14,15)/b14-2-;/t15-;/m0./s1.
What are the key properties of 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate;2-[4-(2-methylpropyl)phenyl]propanoic acid?
2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate;2-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 510.63 g/mol, XLogP of 5.29, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate;2-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 42596926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).