1,4-bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid

C18H20O8 — CID 23514208

IUPAC1,4-bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
SMILESC=CC(=O)OC(C)C1(C(=O)O)C=CC(C(=O)O)(C(C)OC(=O)C=C)C=C1
InChIInChI=1S/C18H20O8/c1-5-13(19)25-11(3)17(15(21)22)7-9-18(10-8-17,16(23)24)12(4)26-14(20)6-2/h5-12H,1-2H2,3-4H3,(H,21,22)(H,23,24)
InChIKeyGJUTWLXYRDPQEW-UHFFFAOYSA-N
MW364.35 g/mol
LogP1.49
Rot. Bonds8

About 1,4-bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid

1,4-bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid (PubChem CID 23514208) has the molecular formula C18H20O8 and a molecular weight of 364.35 g/mol. Its IUPAC name is 1,4-bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1,4-bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
PubChem CID23514208
Molecular FormulaC18H20O8
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name1,4-bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
SMILESC=CC(=O)OC(C)C1(C(=O)O)C=CC(C(=O)O)(C(C)OC(=O)C=C)C=C1
InChIInChI=1S/C18H20O8/c1-5-13(19)25-11(3)17(15(21)22)7-9-18(10-8-17,16(23)24)12(4)26-14(20)6-2/h5-12H,1-2H2,3-4H3,(H,21,22)(H,23,24)
InChIKeyGJUTWLXYRDPQEW-UHFFFAOYSA-N
XLogP1.49
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
3-ethenoxybutan-2-yl prop-2-enoate
CID 141368584
(1-hydroxy-2-methylpropyl) prop-2-enoate
CID 23103213
1-dimethylarsanylethyl prop-2-enoate
CID 87979584
1-phenylethyl prop-2-enoate
CID 175321764
3,4-dimethylpent-3-en-2-yl prop-2-enoate
CID 175606841
1-pyrrol-1-ylpropan-2-yl prop-2-enoate
CID 174599399
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
4-prop-2-enoyloxypentanoic acid
CID 87568780
3,3-dihydroxy-2-methylpropanoic acid;1-hydroxyethyl prop-2-enoate
CID 174945247
N,N-dimethylmethanamine;1-iodoethyl prop-2-enoate
CID 87224963
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 1,4-bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid (CID 23514208) is 1,4-bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 1,4-bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 1,4-bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid is C=CC(=O)OC(C)C1(C(=O)O)C=CC(C(=O)O)(C(C)OC(=O)C=C)C=C1.
What is the InChIKey of 1,4-bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
The InChIKey is GJUTWLXYRDPQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O8/c1-5-13(19)25-11(3)17(15(21)22)7-9-18(10-8-17,16(23)24)12(4)26-14(20)6-2/h5-12H,1-2H2,3-4H3,(H,21,22)(H,23,24).
What are the key properties of 1,4-bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
1,4-bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid has a molecular weight of 364.35 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(1-prop-2-enoyloxyethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 23514208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).