(3-methyl-3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate

C14H24O2 — CID 54168219

IUPAC(3-methyl-3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C14H24O2/c1-10(2)13(15)16-12-7-6-8-14(5,9-12)11(3)4/h11-12H,1,6-9H2,2-5H3
InChIKeyOTDSXVLDULLJHV-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds3

About (3-methyl-3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate

(3-methyl-3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate (PubChem CID 54168219) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (3-methyl-3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-methyl-3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate
PubChem CID54168219
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(3-methyl-3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C14H24O2/c1-10(2)13(15)16-12-7-6-8-14(5,9-12)11(3)4/h11-12H,1,6-9H2,2-5H3
InChIKeyOTDSXVLDULLJHV-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3-methyl-3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate?
The IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate (CID 54168219) is (3-methyl-3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-methyl-3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate?
The canonical SMILES for (3-methyl-3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCC(C)(C(C)C)C1.
What is the InChIKey of (3-methyl-3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate?
The InChIKey is OTDSXVLDULLJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-10(2)13(15)16-12-7-6-8-14(5,9-12)11(3)4/h11-12H,1,6-9H2,2-5H3.
What are the key properties of (3-methyl-3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate?
(3-methyl-3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate has a molecular weight of 224.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-propan-2-ylcyclohexyl) 2-methylprop-2-enoate is sourced from PubChem (CID 54168219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).