(1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate

C13H21FO2 — CID 69329471

IUPAC(1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC1(C)CCC(C(C)C)CC1
InChIInChI=1S/C13H21FO2/c1-9(2)11-5-7-13(4,8-6-11)16-12(15)10(3)14/h9,11H,3,5-8H2,1-2,4H3
InChIKeyQUXNANBXPVAXBC-UHFFFAOYSA-N
MW228.31 g/mol
LogP3.62
Rot. Bonds3

About (1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate

(1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate (PubChem CID 69329471) has the molecular formula C13H21FO2 and a molecular weight of 228.31 g/mol. Its IUPAC name is (1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name(1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
PubChem CID69329471
Molecular FormulaC13H21FO2
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Name(1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC1(C)CCC(C(C)C)CC1
InChIInChI=1S/C13H21FO2/c1-9(2)11-5-7-13(4,8-6-11)16-12(15)10(3)14/h9,11H,3,5-8H2,1-2,4H3
InChIKeyQUXNANBXPVAXBC-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 53.62
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 (1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate?
The IUPAC name of (1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate (CID 69329471) is (1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate.
What is the SMILES notation for (1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate?
The canonical SMILES for (1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate is C=C(F)C(=O)OC1(C)CCC(C(C)C)CC1.
What is the InChIKey of (1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate?
The InChIKey is QUXNANBXPVAXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO2/c1-9(2)11-5-7-13(4,8-6-11)16-12(15)10(3)14/h9,11H,3,5-8H2,1-2,4H3.
What are the key properties of (1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate?
(1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate has a molecular weight of 228.31 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate is sourced from PubChem (CID 69329471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).