1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid

C16H14O4 — CID 154106781

IUPAC1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C=CC=CC1(C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H14O4/c17-14(18)13-8-4-5-10-16(13,15(19)20)11-9-12-6-2-1-3-7-12/h1-11,13H,(H,17,18)(H,19,20)
InChIKeyTWUBIRQEWARZPP-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.60
Rot. Bonds4

About 1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid

1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 154106781) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID154106781
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C=CC=CC1(C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H14O4/c17-14(18)13-8-4-5-10-16(13,15(19)20)11-9-12-6-2-1-3-7-12/h1-11,13H,(H,17,18)(H,19,20)
InChIKeyTWUBIRQEWARZPP-UHFFFAOYSA-N
XLogP2.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-chlorobenzoic acid;1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 70365795
6-iodo-6-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 67579930
5,6-difluoro-5-[(E)-2-phenylethenyl]cyclohexa-1,3-diene
CID 87057597
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
carbonic acid;2-phenylethenamine
CID 173134813
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
6-benzoyl-1-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 159234773

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 154106781) is 1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid is O=C(O)C1C=CC=CC1(C=Cc1ccccc1)C(=O)O.
What is the InChIKey of 1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is TWUBIRQEWARZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c17-14(18)13-8-4-5-10-16(13,15(19)20)11-9-12-6-2-1-3-7-12/h1-11,13H,(H,17,18)(H,19,20).
What are the key properties of 1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethenyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 154106781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).