1,3,5-tris(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid

C16H20O2 — CID 139957494

IUPAC1,3,5-tris(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CCC1=CC(CC=C)(C(=O)O)CC(CC=C)=C1
InChIInChI=1S/C16H20O2/c1-4-7-13-10-14(8-5-2)12-16(11-13,9-6-3)15(17)18/h4-6,10-11H,1-3,7-9,12H2,(H,17,18)
InChIKeySUFDKIOHGYVIOP-UHFFFAOYSA-N
MW244.33 g/mol
LogP4.04
Rot. Bonds7

About 1,3,5-tris(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid

1,3,5-tris(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 139957494) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1,3,5-tris(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,3,5-tris(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID139957494
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name1,3,5-tris(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CCC1=CC(CC=C)(C(=O)O)CC(CC=C)=C1
InChIInChI=1S/C16H20O2/c1-4-7-13-10-14(8-5-2)12-16(11-13,9-6-3)15(17)18/h4-6,10-11H,1-3,7-9,12H2,(H,17,18)
InChIKeySUFDKIOHGYVIOP-UHFFFAOYSA-N
XLogP4.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,5,5-tris(prop-2-enyl)cyclohex-3-en-1-one
CID 67862425
6-amino-1,4-bis(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 70187782
1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid
CID 66587772
2-amino-2-prop-2-enyl-3H-1,3-thiazole-5-carboxylic acid
CID 70397162
2-prop-2-enylcyclopentene-1-carboxylic acid
CID 45084760
3,4,5-tris(prop-2-enyl)benzoic acid
CID 69493065
3-prop-2-enylcyclopent-2-en-1-one
CID 11988999
5-[[(1-prop-2-enylcyclobutanecarbonyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110257
5-prop-2-enylbenzene-1,3-dicarboxylic acid
CID 22022689
tris(prop-2-enoic acid);3,5,6-tris(prop-2-enyl)benzene-1,2,4-tricarboxylic acid
CID 175911268
4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid
CID 70476769
4-prop-2-enyl-1H-pyrrole-2-carboxylic acid
CID 67809027

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,3,5-tris(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 139957494) is 1,3,5-tris(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,3,5-tris(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,3,5-tris(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid is C=CCC1=CC(CC=C)(C(=O)O)CC(CC=C)=C1.
What is the InChIKey of 1,3,5-tris(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is SUFDKIOHGYVIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-4-7-13-10-14(8-5-2)12-16(11-13,9-6-3)15(17)18/h4-6,10-11H,1-3,7-9,12H2,(H,17,18).
What are the key properties of 1,3,5-tris(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid?
1,3,5-tris(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 244.33 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 139957494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).