methyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate

C9H13FO2 — CID 144689210

IUPACmethyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(F)(C(=O)OC)CC1
InChIInChI=1S/C9H13FO2/c1-7-3-5-9(10,6-4-7)8(11)12-2/h1,3-6H2,2H3
InChIKeyPXQXFSIYLQQPDX-UHFFFAOYSA-N
MW172.20 g/mol
LogP2.00
Rot. Bonds1

About methyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate

methyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate (PubChem CID 144689210) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is methyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate
PubChem CID144689210
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Namemethyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(F)(C(=O)OC)CC1
InChIInChI=1S/C9H13FO2/c1-7-3-5-9(10,6-4-7)8(11)12-2/h1,3-6H2,2H3
InChIKeyPXQXFSIYLQQPDX-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of methyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate (CID 144689210) is methyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate is C=C1CCC(F)(C(=O)OC)CC1.
What is the InChIKey of methyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate?
The InChIKey is PXQXFSIYLQQPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2/c1-7-3-5-9(10,6-4-7)8(11)12-2/h1,3-6H2,2H3.
What are the key properties of methyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate?
methyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate has a molecular weight of 172.20 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 144689210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).