1,3-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid;propane-1,2,3-triol

C17H24O7 — CID 175918031

IUPAC1,3-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid;propane-1,2,3-triol
SMILESC=CCC1=CC=CC(CC=C)(C(=O)O)C1C(=O)O.OCC(O)CO
InChIInChI=1S/C14H16O4.C3H8O3/c1-3-6-10-7-5-9-14(8-4-2,13(17)18)11(10)12(15)16;4-1-3(6)2-5/h3-5,7,9,11H,1-2,6,8H2,(H,15,16)(H,17,18);3-6H,1-2H2
InChIKeyWYBLWUXSOPOMGH-UHFFFAOYSA-N
MW340.37 g/mol
LogP0.74
Rot. Bonds8

About 1,3-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid;propane-1,2,3-triol

1,3-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid;propane-1,2,3-triol (PubChem CID 175918031) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is 1,3-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid;propane-1,2,3-triol.

Molecular Properties

Compound Name1,3-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid;propane-1,2,3-triol
PubChem CID175918031
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Name1,3-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid;propane-1,2,3-triol
SMILESC=CCC1=CC=CC(CC=C)(C(=O)O)C1C(=O)O.OCC(O)CO
InChIInChI=1S/C14H16O4.C3H8O3/c1-3-6-10-7-5-9-14(8-4-2,13(17)18)11(10)12(15)16;4-1-3(6)2-5/h3-5,7,9,11H,1-2,6,8H2,(H,15,16)(H,17,18);3-6H,1-2H2
InChIKeyWYBLWUXSOPOMGH-UHFFFAOYSA-N
XLogP0.74
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enylcyclopenta-2,4-diene-1-carboxylic acid
CID 101454997
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CID 70187782
propane-1,2,3-triol;1-prop-2-enyl-2-(2-prop-2-enylphenoxy)benzene
CID 70576307
6-ethenyl-2,6-dimethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 146295493
hexa-1,5-diene;propane-1,2,3-triol
CID 91872897
(1S,2R)-3-prop-2-enylcyclohexa-3,5-diene-1,2-diol
CID 10582954
propane-1,3-diol;propane-1,2,3-triol;tris(prop-2-enoic acid)
CID 173421705
nonane-1,9-diol;bis(propane-1,2,3-triol);bis(prop-2-enoic acid)
CID 161436278
2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174869772
but-2-enedioic acid;phthalic acid;propane-1,2,3-triol
CID 157314399
hexanedioic acid;propane-1,2,3-triol;3-prop-2-enoxyprop-1-ene
CID 87114607
bis(propane-1,2,3-triol);undec-10-enoic acid
CID 175703798

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid;propane-1,2,3-triol?
The IUPAC name of 1,3-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid;propane-1,2,3-triol (CID 175918031) is 1,3-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid;propane-1,2,3-triol.
What is the SMILES notation for 1,3-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid;propane-1,2,3-triol?
The canonical SMILES for 1,3-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid;propane-1,2,3-triol is C=CCC1=CC=CC(CC=C)(C(=O)O)C1C(=O)O.OCC(O)CO.
What is the InChIKey of 1,3-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid;propane-1,2,3-triol?
The InChIKey is WYBLWUXSOPOMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4.C3H8O3/c1-3-6-10-7-5-9-14(8-4-2,13(17)18)11(10)12(15)16;4-1-3(6)2-5/h3-5,7,9,11H,1-2,6,8H2,(H,15,16)(H,17,18);3-6H,1-2H2.
What are the key properties of 1,3-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid;propane-1,2,3-triol?
1,3-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid;propane-1,2,3-triol has a molecular weight of 340.37 g/mol, XLogP of 0.74, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-enyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid;propane-1,2,3-triol is sourced from PubChem (CID 175918031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).