bis(prop-2-enyl) cyclohexane-1,1-dicarboxylate;1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid

C28H40O8 — CID 175688557

IUPACbis(prop-2-enyl) cyclohexane-1,1-dicarboxylate;1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid
SMILESC=CCC1(C(=O)O)CCCCC1(CC=C)C(=O)O.C=CCOC(=O)C1(C(=O)OCC=C)CCCCC1
InChIInChI=1S/2C14H20O4/c1-3-10-17-12(15)14(8-6-5-7-9-14)13(16)18-11-4-2;1-3-7-13(11(15)16)9-5-6-10-14(13,8-4-2)12(17)18/h3-4H,1-2,5-11H2;3-4H,1-2,5-10H2,(H,15,16)(H,17,18)
InChIKeyQCFZTKUMWGHLPF-UHFFFAOYSA-N
MW504.62 g/mol
LogP5.25
Rot. Bonds12

About bis(prop-2-enyl) cyclohexane-1,1-dicarboxylate;1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid

bis(prop-2-enyl) cyclohexane-1,1-dicarboxylate;1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 175688557) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is bis(prop-2-enyl) cyclohexane-1,1-dicarboxylate;1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Namebis(prop-2-enyl) cyclohexane-1,1-dicarboxylate;1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid
PubChem CID175688557
Molecular FormulaC28H40O8
Molecular Weight504.62 g/mol
Exact Mass504.27
IUPAC Namebis(prop-2-enyl) cyclohexane-1,1-dicarboxylate;1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid
SMILESC=CCC1(C(=O)O)CCCCC1(CC=C)C(=O)O.C=CCOC(=O)C1(C(=O)OCC=C)CCCCC1
InChIInChI=1S/2C14H20O4/c1-3-10-17-12(15)14(8-6-5-7-9-14)13(16)18-11-4-2;1-3-7-13(11(15)16)9-5-6-10-14(13,8-4-2)12(17)18/h3-4H,1-2,5-11H2;3-4H,1-2,5-10H2,(H,15,16)(H,17,18)
InChIKeyQCFZTKUMWGHLPF-UHFFFAOYSA-N
XLogP5.25
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) cyclohexane-1,1-dicarboxylate;1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of bis(prop-2-enyl) cyclohexane-1,1-dicarboxylate;1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid (CID 175688557) is bis(prop-2-enyl) cyclohexane-1,1-dicarboxylate;1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for bis(prop-2-enyl) cyclohexane-1,1-dicarboxylate;1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for bis(prop-2-enyl) cyclohexane-1,1-dicarboxylate;1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid is C=CCC1(C(=O)O)CCCCC1(CC=C)C(=O)O.C=CCOC(=O)C1(C(=O)OCC=C)CCCCC1.
What is the InChIKey of bis(prop-2-enyl) cyclohexane-1,1-dicarboxylate;1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is QCFZTKUMWGHLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H20O4/c1-3-10-17-12(15)14(8-6-5-7-9-14)13(16)18-11-4-2;1-3-7-13(11(15)16)9-5-6-10-14(13,8-4-2)12(17)18/h3-4H,1-2,5-11H2;3-4H,1-2,5-10H2,(H,15,16)(H,17,18).
What are the key properties of bis(prop-2-enyl) cyclohexane-1,1-dicarboxylate;1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid?
bis(prop-2-enyl) cyclohexane-1,1-dicarboxylate;1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 504.62 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) cyclohexane-1,1-dicarboxylate;1,2-bis(prop-2-enyl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 175688557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).