cyclohexane-1,4-dicarboxylic acid;propan-2-yl 2-cyclohexylprop-2-enoate

C20H32O6 — CID 174485136

IUPACcyclohexane-1,4-dicarboxylic acid;propan-2-yl 2-cyclohexylprop-2-enoate
SMILESC=C(C(=O)OC(C)C)C1CCCCC1.O=C(O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C12H20O2.C8H12O4/c1-9(2)14-12(13)10(3)11-7-5-4-6-8-11;9-7(10)5-1-2-6(4-3-5)8(11)12/h9,11H,3-8H2,1-2H3;5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyKEVVOKRNXJYMEQ-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.04
Rot. Bonds5

About cyclohexane-1,4-dicarboxylic acid;propan-2-yl 2-cyclohexylprop-2-enoate

cyclohexane-1,4-dicarboxylic acid;propan-2-yl 2-cyclohexylprop-2-enoate (PubChem CID 174485136) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is cyclohexane-1,4-dicarboxylic acid;propan-2-yl 2-cyclohexylprop-2-enoate.

Molecular Properties

Compound Namecyclohexane-1,4-dicarboxylic acid;propan-2-yl 2-cyclohexylprop-2-enoate
PubChem CID174485136
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Namecyclohexane-1,4-dicarboxylic acid;propan-2-yl 2-cyclohexylprop-2-enoate
SMILESC=C(C(=O)OC(C)C)C1CCCCC1.O=C(O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C12H20O2.C8H12O4/c1-9(2)14-12(13)10(3)11-7-5-4-6-8-11;9-7(10)5-1-2-6(4-3-5)8(11)12/h9,11H,3-8H2,1-2H3;5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyKEVVOKRNXJYMEQ-UHFFFAOYSA-N
XLogP4.04
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,4-dicarboxylic acid;propan-2-yl 2-cyclohexylprop-2-enoate?
The IUPAC name of cyclohexane-1,4-dicarboxylic acid;propan-2-yl 2-cyclohexylprop-2-enoate (CID 174485136) is cyclohexane-1,4-dicarboxylic acid;propan-2-yl 2-cyclohexylprop-2-enoate.
What is the SMILES notation for cyclohexane-1,4-dicarboxylic acid;propan-2-yl 2-cyclohexylprop-2-enoate?
The canonical SMILES for cyclohexane-1,4-dicarboxylic acid;propan-2-yl 2-cyclohexylprop-2-enoate is C=C(C(=O)OC(C)C)C1CCCCC1.O=C(O)C1CCC(C(=O)O)CC1.
What is the InChIKey of cyclohexane-1,4-dicarboxylic acid;propan-2-yl 2-cyclohexylprop-2-enoate?
The InChIKey is KEVVOKRNXJYMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2.C8H12O4/c1-9(2)14-12(13)10(3)11-7-5-4-6-8-11;9-7(10)5-1-2-6(4-3-5)8(11)12/h9,11H,3-8H2,1-2H3;5-6H,1-4H2,(H,9,10)(H,11,12).
What are the key properties of cyclohexane-1,4-dicarboxylic acid;propan-2-yl 2-cyclohexylprop-2-enoate?
cyclohexane-1,4-dicarboxylic acid;propan-2-yl 2-cyclohexylprop-2-enoate has a molecular weight of 368.47 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,4-dicarboxylic acid;propan-2-yl 2-cyclohexylprop-2-enoate is sourced from PubChem (CID 174485136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).