cyclohexyl 2-methylprop-2-enoate;4-ethyl-2-methylideneoctanoic acid

C21H36O4 — CID 67299114

IUPACcyclohexyl 2-methylprop-2-enoate;4-ethyl-2-methylideneoctanoic acid
SMILESC=C(C)C(=O)OC1CCCCC1.C=C(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C11H20O2.C10H16O2/c1-4-6-7-10(5-2)8-9(3)11(12)13;1-8(2)10(11)12-9-6-4-3-5-7-9/h10H,3-8H2,1-2H3,(H,12,13);9H,1,3-7H2,2H3
InChIKeyVABCPHKNUGAAQM-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.67
Rot. Bonds9

About cyclohexyl 2-methylprop-2-enoate;4-ethyl-2-methylideneoctanoic acid

cyclohexyl 2-methylprop-2-enoate;4-ethyl-2-methylideneoctanoic acid (PubChem CID 67299114) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is cyclohexyl 2-methylprop-2-enoate;4-ethyl-2-methylideneoctanoic acid.

Molecular Properties

Compound Namecyclohexyl 2-methylprop-2-enoate;4-ethyl-2-methylideneoctanoic acid
PubChem CID67299114
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Namecyclohexyl 2-methylprop-2-enoate;4-ethyl-2-methylideneoctanoic acid
SMILESC=C(C)C(=O)OC1CCCCC1.C=C(CC(CC)CCCC)C(=O)O
InChIInChI=1S/C11H20O2.C10H16O2/c1-4-6-7-10(5-2)8-9(3)11(12)13;1-8(2)10(11)12-9-6-4-3-5-7-9/h10H,3-8H2,1-2H3,(H,12,13);9H,1,3-7H2,2H3
InChIKeyVABCPHKNUGAAQM-UHFFFAOYSA-N
XLogP5.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 cyclohexyl 2-methylprop-2-enoate;4-ethyl-2-methylideneoctanoic acid?
The IUPAC name of cyclohexyl 2-methylprop-2-enoate;4-ethyl-2-methylideneoctanoic acid (CID 67299114) is cyclohexyl 2-methylprop-2-enoate;4-ethyl-2-methylideneoctanoic acid.
What is the SMILES notation for cyclohexyl 2-methylprop-2-enoate;4-ethyl-2-methylideneoctanoic acid?
The canonical SMILES for cyclohexyl 2-methylprop-2-enoate;4-ethyl-2-methylideneoctanoic acid is C=C(C)C(=O)OC1CCCCC1.C=C(CC(CC)CCCC)C(=O)O.
What is the InChIKey of cyclohexyl 2-methylprop-2-enoate;4-ethyl-2-methylideneoctanoic acid?
The InChIKey is VABCPHKNUGAAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C10H16O2/c1-4-6-7-10(5-2)8-9(3)11(12)13;1-8(2)10(11)12-9-6-4-3-5-7-9/h10H,3-8H2,1-2H3,(H,12,13);9H,1,3-7H2,2H3.
What are the key properties of cyclohexyl 2-methylprop-2-enoate;4-ethyl-2-methylideneoctanoic acid?
cyclohexyl 2-methylprop-2-enoate;4-ethyl-2-methylideneoctanoic acid has a molecular weight of 352.52 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-methylprop-2-enoate;4-ethyl-2-methylideneoctanoic acid is sourced from PubChem (CID 67299114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).