2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

C20H28O7 — CID 154026730

IUPAC2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCCCCC(CC)COC(=O)C(=Cc1cc(OC)c(O)c(OC)c1)C(=O)O
InChIInChI=1S/C20H28O7/c1-5-7-8-13(6-2)12-27-20(24)15(19(22)23)9-14-10-16(25-3)18(21)17(11-14)26-4/h9-11,13,21H,5-8,12H2,1-4H3,(H,22,23)
InChIKeyNXOAKYWPMVQVAT-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.64
Rot. Bonds11

About 2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 154026730) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
PubChem CID154026730
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCCCCC(CC)COC(=O)C(=Cc1cc(OC)c(O)c(OC)c1)C(=O)O
InChIInChI=1S/C20H28O7/c1-5-7-8-13(6-2)12-27-20(24)15(19(22)23)9-14-10-16(25-3)18(21)17(11-14)26-4/h9-11,13,21H,5-8,12H2,1-4H3,(H,22,23)
InChIKeyNXOAKYWPMVQVAT-UHFFFAOYSA-N
XLogP3.64
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10163591
bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate
CID 69099655
didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10167699
bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate
CID 160963893
2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
CID 54208122
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
2-ethylhexyl 2-(2,4,6-trimethoxyphenyl)propanoate
CID 66702132
2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 91148394
2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate
CID 87115566
bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate
CID 69230800
2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 138756433
4-O-(2,6-dimethoxyphenyl) 1-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91721489

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid (CID 154026730) is 2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid is CCCCC(CC)COC(=O)C(=Cc1cc(OC)c(O)c(OC)c1)C(=O)O.
What is the InChIKey of 2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is NXOAKYWPMVQVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O7/c1-5-7-8-13(6-2)12-27-20(24)15(19(22)23)9-14-10-16(25-3)18(21)17(11-14)26-4/h9-11,13,21H,5-8,12H2,1-4H3,(H,22,23).
What are the key properties of 2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid?
2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 380.44 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 154026730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).