4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) but-2-enedioate

C14H18F4O4 — CID 2837411

IUPAC4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) but-2-enedioate
SMILESCC1CCC(OC(=O)C=CC(=O)OCC(F)(F)C(F)F)CC1
InChIInChI=1S/C14H18F4O4/c1-9-2-4-10(5-3-9)22-12(20)7-6-11(19)21-8-14(17,18)13(15)16/h6-7,9-10,13H,2-5,8H2,1H3
InChIKeyOCKZXMVMFSEAOG-UHFFFAOYSA-N
MW326.29 g/mol
LogP3.11
Rot. Bonds6

About 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) but-2-enedioate

4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) but-2-enedioate (PubChem CID 2837411) has the molecular formula C14H18F4O4 and a molecular weight of 326.29 g/mol. Its IUPAC name is 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) but-2-enedioate.

Molecular Properties

Compound Name4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) but-2-enedioate
PubChem CID2837411
Molecular FormulaC14H18F4O4
Molecular Weight326.29 g/mol
Exact Mass326.11
IUPAC Name4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) but-2-enedioate
SMILESCC1CCC(OC(=O)C=CC(=O)OCC(F)(F)C(F)F)CC1
InChIInChI=1S/C14H18F4O4/c1-9-2-4-10(5-3-9)22-12(20)7-6-11(19)21-8-14(17,18)13(15)16/h6-7,9-10,13H,2-5,8H2,1H3
InChIKeyOCKZXMVMFSEAOG-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) but-2-enedioate?
The IUPAC name of 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) but-2-enedioate (CID 2837411) is 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) but-2-enedioate.
What is the SMILES notation for 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) but-2-enedioate?
The canonical SMILES for 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) but-2-enedioate is CC1CCC(OC(=O)C=CC(=O)OCC(F)(F)C(F)F)CC1.
What is the InChIKey of 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) but-2-enedioate?
The InChIKey is OCKZXMVMFSEAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4O4/c1-9-2-4-10(5-3-9)22-12(20)7-6-11(19)21-8-14(17,18)13(15)16/h6-7,9-10,13H,2-5,8H2,1H3.
What are the key properties of 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) but-2-enedioate?
4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) but-2-enedioate has a molecular weight of 326.29 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-methylcyclohexyl) 1-O-(2,2,3,3-tetrafluoropropyl) but-2-enedioate is sourced from PubChem (CID 2837411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).