1-O-[2-(2-hydroxyethoxy)ethyl] 5-O-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate

C26H38O9 — CID 155639531

IUPAC1-O-[2-(2-hydroxyethoxy)ethyl] 5-O-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(OC)cc1)C(=O)OCCOCCO
InChIInChI=1S/C26H38O9/c1-6-26(4,24(30)35-16-15-32-14-13-27)19-25(2,3)23(29)34-18-17-33-22(28)12-9-20-7-10-21(31-5)11-8-20/h7-12,27H,6,13-19H2,1-5H3/b12-9+
InChIKeyJVYVMCIFPAHSCZ-FMIVXFBMSA-N
MW494.58 g/mol
LogP3.18
Rot. Bonds16

About 1-O-[2-(2-hydroxyethoxy)ethyl] 5-O-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate

1-O-[2-(2-hydroxyethoxy)ethyl] 5-O-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 155639531) has the molecular formula C26H38O9 and a molecular weight of 494.58 g/mol. Its IUPAC name is 1-O-[2-(2-hydroxyethoxy)ethyl] 5-O-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-(2-hydroxyethoxy)ethyl] 5-O-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID155639531
Molecular FormulaC26H38O9
Molecular Weight494.58 g/mol
Exact Mass494.25
IUPAC Name1-O-[2-(2-hydroxyethoxy)ethyl] 5-O-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(OC)cc1)C(=O)OCCOCCO
InChIInChI=1S/C26H38O9/c1-6-26(4,24(30)35-16-15-32-14-13-27)19-25(2,3)23(29)34-18-17-33-22(28)12-9-20-7-10-21(31-5)11-8-20/h7-12,27H,6,13-19H2,1-5H3/b12-9+
InChIKeyJVYVMCIFPAHSCZ-FMIVXFBMSA-N
XLogP3.18
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 153307221
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 153307195
[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethyl]cyclohexyl]methyl 2,2-dimethylbutanoate
CID 153307201
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
CID 153307234
2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate
CID 168837457
1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 76628888
2-(2,2-dimethylbutanoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-(2-methylprop-2-enoylamino)ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 158576466
(E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one
CID 153307172

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-hydroxyethoxy)ethyl] 5-O-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-(2-hydroxyethoxy)ethyl] 5-O-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 155639531) is 1-O-[2-(2-hydroxyethoxy)ethyl] 5-O-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[2-(2-hydroxyethoxy)ethyl] 5-O-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-(2-hydroxyethoxy)ethyl] 5-O-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCCOC(=O)/C=C/c1ccc(OC)cc1)C(=O)OCCOCCO.
What is the InChIKey of 1-O-[2-(2-hydroxyethoxy)ethyl] 5-O-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is JVYVMCIFPAHSCZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H38O9/c1-6-26(4,24(30)35-16-15-32-14-13-27)19-25(2,3)23(29)34-18-17-33-22(28)12-9-20-7-10-21(31-5)11-8-20/h7-12,27H,6,13-19H2,1-5H3/b12-9+.
What are the key properties of 1-O-[2-(2-hydroxyethoxy)ethyl] 5-O-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-[2-(2-hydroxyethoxy)ethyl] 5-O-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 494.58 g/mol, XLogP of 3.18, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-hydroxyethoxy)ethyl] 5-O-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 155639531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).