(1-methylcyclohexyl) 2-methylprop-2-enoate;2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoic acid

C19H28O6 — CID 158058117

IUPAC(1-methylcyclohexyl) 2-methylprop-2-enoate;2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoic acid
SMILESC=C(C)C(=O)OC1(C)CCCCC1.C=C(C)C(=O)OC=C(C)C(=O)O
InChIInChI=1S/C11H18O2.C8H10O4/c1-9(2)10(12)13-11(3)7-5-4-6-8-11;1-5(2)8(11)12-4-6(3)7(9)10/h1,4-8H2,2-3H3;4H,1H2,2-3H3,(H,9,10)
InChIKeyFKHWAUIZKFIRMT-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.92
Rot. Bonds5

About (1-methylcyclohexyl) 2-methylprop-2-enoate;2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoic acid

(1-methylcyclohexyl) 2-methylprop-2-enoate;2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoic acid (PubChem CID 158058117) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is (1-methylcyclohexyl) 2-methylprop-2-enoate;2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoic acid.

Molecular Properties

Compound Name(1-methylcyclohexyl) 2-methylprop-2-enoate;2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoic acid
PubChem CID158058117
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name(1-methylcyclohexyl) 2-methylprop-2-enoate;2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoic acid
SMILESC=C(C)C(=O)OC1(C)CCCCC1.C=C(C)C(=O)OC=C(C)C(=O)O
InChIInChI=1S/C11H18O2.C8H10O4/c1-9(2)10(12)13-11(3)7-5-4-6-8-11;1-5(2)8(11)12-4-6(3)7(9)10/h1,4-8H2,2-3H3;4H,1H2,2-3H3,(H,9,10)
InChIKeyFKHWAUIZKFIRMT-UHFFFAOYSA-N
XLogP3.92
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 2-methylprop-2-enoate;2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoic acid?
The IUPAC name of (1-methylcyclohexyl) 2-methylprop-2-enoate;2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoic acid (CID 158058117) is (1-methylcyclohexyl) 2-methylprop-2-enoate;2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoic acid.
What is the SMILES notation for (1-methylcyclohexyl) 2-methylprop-2-enoate;2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoic acid?
The canonical SMILES for (1-methylcyclohexyl) 2-methylprop-2-enoate;2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoic acid is C=C(C)C(=O)OC1(C)CCCCC1.C=C(C)C(=O)OC=C(C)C(=O)O.
What is the InChIKey of (1-methylcyclohexyl) 2-methylprop-2-enoate;2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoic acid?
The InChIKey is FKHWAUIZKFIRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2.C8H10O4/c1-9(2)10(12)13-11(3)7-5-4-6-8-11;1-5(2)8(11)12-4-6(3)7(9)10/h1,4-8H2,2-3H3;4H,1H2,2-3H3,(H,9,10).
What are the key properties of (1-methylcyclohexyl) 2-methylprop-2-enoate;2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoic acid?
(1-methylcyclohexyl) 2-methylprop-2-enoate;2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoic acid has a molecular weight of 352.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 2-methylprop-2-enoate;2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoic acid is sourced from PubChem (CID 158058117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).