4-ethoxycarbonylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate

C24H30O9 — CID 87113423

IUPAC4-ethoxycarbonylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C=CC(=O)O)C(=O)OCC.C=CC(=O)OCCOc1ccccc1
InChIInChI=1S/C11H12O3.C8H10O4.C5H8O2/c1-2-11(12)14-9-8-13-10-6-4-3-5-7-10;1-3-12-8(11)6(2)4-5-7(9)10;1-4(2)5(6)7-3/h2-7H,1,8-9H2;4-5H,2-3H2,1H3,(H,9,10);1H2,2-3H3
InChIKeyFWCKOGAATMBEBQ-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.28
Rot. Bonds10

About 4-ethoxycarbonylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate

4-ethoxycarbonylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate (PubChem CID 87113423) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is 4-ethoxycarbonylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate.

Molecular Properties

Compound Name4-ethoxycarbonylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate
PubChem CID87113423
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name4-ethoxycarbonylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C=CC(=O)O)C(=O)OCC.C=CC(=O)OCCOc1ccccc1
InChIInChI=1S/C11H12O3.C8H10O4.C5H8O2/c1-2-11(12)14-9-8-13-10-6-4-3-5-7-10;1-3-12-8(11)6(2)4-5-7(9)10;1-4(2)5(6)7-3/h2-7H,1,8-9H2;4-5H,2-3H2,1H3,(H,9,10);1H2,2-3H3
InChIKeyFWCKOGAATMBEBQ-UHFFFAOYSA-N
XLogP3.28
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl prop-2-enoate;2-phenoxyethyl prop-2-enoate
CID 174741391
butyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate;styrene
CID 66750102
ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid;styrene
CID 161285099
ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene
CID 6452558
furan-2-ylmethyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate
CID 67127109
chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174378741
ethoxybenzene;ethyl 2-methylprop-2-enoate
CID 175299667
pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)
CID 173459467
methyl 2-(2-phenoxyethoxy)prop-2-enoate
CID 174353972
2-naphthalen-2-yloxyethyl 2-methylprop-2-enoate;2-naphthalen-2-yloxyethyl prop-2-enoate
CID 139533290
(Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene
CID 70445514
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate?
The IUPAC name of 4-ethoxycarbonylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate (CID 87113423) is 4-ethoxycarbonylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate.
What is the SMILES notation for 4-ethoxycarbonylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate?
The canonical SMILES for 4-ethoxycarbonylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate is C=C(C)C(=O)OC.C=C(C=CC(=O)O)C(=O)OCC.C=CC(=O)OCCOc1ccccc1.
What is the InChIKey of 4-ethoxycarbonylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate?
The InChIKey is FWCKOGAATMBEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.C8H10O4.C5H8O2/c1-2-11(12)14-9-8-13-10-6-4-3-5-7-10;1-3-12-8(11)6(2)4-5-7(9)10;1-4(2)5(6)7-3/h2-7H,1,8-9H2;4-5H,2-3H2,1H3,(H,9,10);1H2,2-3H3.
What are the key properties of 4-ethoxycarbonylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate?
4-ethoxycarbonylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate has a molecular weight of 462.50 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate is sourced from PubChem (CID 87113423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).