methyl 2-propan-2-yl-5-prop-2-enoylcyclohexane-1-carboxylate

C14H22O3 — CID 168819241

IUPACmethyl 2-propan-2-yl-5-prop-2-enoylcyclohexane-1-carboxylate
SMILESC=CC(=O)C1CCC(C(C)C)C(C(=O)OC)C1
InChIInChI=1S/C14H22O3/c1-5-13(15)10-6-7-11(9(2)3)12(8-10)14(16)17-4/h5,9-12H,1,6-8H2,2-4H3
InChIKeyNDORCWSYVXLXDA-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.60
Rot. Bonds4

About methyl 2-propan-2-yl-5-prop-2-enoylcyclohexane-1-carboxylate

methyl 2-propan-2-yl-5-prop-2-enoylcyclohexane-1-carboxylate (PubChem CID 168819241) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 2-propan-2-yl-5-prop-2-enoylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-propan-2-yl-5-prop-2-enoylcyclohexane-1-carboxylate
PubChem CID168819241
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl 2-propan-2-yl-5-prop-2-enoylcyclohexane-1-carboxylate
SMILESC=CC(=O)C1CCC(C(C)C)C(C(=O)OC)C1
InChIInChI=1S/C14H22O3/c1-5-13(15)10-6-7-11(9(2)3)12(8-10)14(16)17-4/h5,9-12H,1,6-8H2,2-4H3
InChIKeyNDORCWSYVXLXDA-UHFFFAOYSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
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 methyl 2-propan-2-yl-5-prop-2-enoylcyclohexane-1-carboxylate?
The IUPAC name of methyl 2-propan-2-yl-5-prop-2-enoylcyclohexane-1-carboxylate (CID 168819241) is methyl 2-propan-2-yl-5-prop-2-enoylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-propan-2-yl-5-prop-2-enoylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-propan-2-yl-5-prop-2-enoylcyclohexane-1-carboxylate is C=CC(=O)C1CCC(C(C)C)C(C(=O)OC)C1.
What is the InChIKey of methyl 2-propan-2-yl-5-prop-2-enoylcyclohexane-1-carboxylate?
The InChIKey is NDORCWSYVXLXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-13(15)10-6-7-11(9(2)3)12(8-10)14(16)17-4/h5,9-12H,1,6-8H2,2-4H3.
What are the key properties of methyl 2-propan-2-yl-5-prop-2-enoylcyclohexane-1-carboxylate?
methyl 2-propan-2-yl-5-prop-2-enoylcyclohexane-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propan-2-yl-5-prop-2-enoylcyclohexane-1-carboxylate is sourced from PubChem (CID 168819241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).