ethyl (3S,4R,5R)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,5-dimethylcyclohexene-1-carboxylate

C17H25FO2 — CID 118018624

IUPACethyl (3S,4R,5R)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,5-dimethylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](C)[C@H](C2=CC[C@H](F)CC2)[C@H](C)C1
InChIInChI=1S/C17H25FO2/c1-4-20-17(19)14-9-11(2)16(12(3)10-14)13-5-7-15(18)8-6-13/h5,9,11-12,15-16H,4,6-8,10H2,1-3H3/t11-,12+,15-,16-/m0/s1
InChIKeyJKLWKDYFUXLLCN-VZAMPYOESA-N
MW280.38 g/mol
LogP4.22
Rot. Bonds3

About ethyl (3S,4R,5R)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,5-dimethylcyclohexene-1-carboxylate

ethyl (3S,4R,5R)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,5-dimethylcyclohexene-1-carboxylate (PubChem CID 118018624) has the molecular formula C17H25FO2 and a molecular weight of 280.38 g/mol. Its IUPAC name is ethyl (3S,4R,5R)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,5-dimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,5R)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,5-dimethylcyclohexene-1-carboxylate
PubChem CID118018624
Molecular FormulaC17H25FO2
Molecular Weight280.38 g/mol
Exact Mass280.18
IUPAC Nameethyl (3S,4R,5R)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,5-dimethylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](C)[C@H](C2=CC[C@H](F)CC2)[C@H](C)C1
InChIInChI=1S/C17H25FO2/c1-4-20-17(19)14-9-11(2)16(12(3)10-14)13-5-7-15(18)8-6-13/h5,9,11-12,15-16H,4,6-8,10H2,1-3H3/t11-,12+,15-,16-/m0/s1
InChIKeyJKLWKDYFUXLLCN-VZAMPYOESA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 54.22
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 ethyl (3S,4R,5R)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,5-dimethylcyclohexene-1-carboxylate?
The IUPAC name of ethyl (3S,4R,5R)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,5-dimethylcyclohexene-1-carboxylate (CID 118018624) is ethyl (3S,4R,5R)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,5-dimethylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3S,4R,5R)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,5-dimethylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3S,4R,5R)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,5-dimethylcyclohexene-1-carboxylate is CCOC(=O)C1=C[C@H](C)[C@H](C2=CC[C@H](F)CC2)[C@H](C)C1.
What is the InChIKey of ethyl (3S,4R,5R)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,5-dimethylcyclohexene-1-carboxylate?
The InChIKey is JKLWKDYFUXLLCN-VZAMPYOESA-N. The full InChI is InChI=1S/C17H25FO2/c1-4-20-17(19)14-9-11(2)16(12(3)10-14)13-5-7-15(18)8-6-13/h5,9,11-12,15-16H,4,6-8,10H2,1-3H3/t11-,12+,15-,16-/m0/s1.
What are the key properties of ethyl (3S,4R,5R)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,5-dimethylcyclohexene-1-carboxylate?
ethyl (3S,4R,5R)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,5-dimethylcyclohexene-1-carboxylate has a molecular weight of 280.38 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,5R)-4-[(4R)-4-fluorocyclohexen-1-yl]-3,5-dimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 118018624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).