methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate

C14H17FO3 — CID 18786344

IUPACmethyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(C2=CC=CC(F)(OC)C2)CC=CC1
InChIInChI=1S/C14H17FO3/c1-17-12(16)13(7-3-4-8-13)11-6-5-9-14(15,10-11)18-2/h3-6,9H,7-8,10H2,1-2H3
InChIKeyRODPSTFPVANRNN-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.69
Rot. Bonds3

About methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate

methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate (PubChem CID 18786344) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate
PubChem CID18786344
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Namemethyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(C2=CC=CC(F)(OC)C2)CC=CC1
InChIInChI=1S/C14H17FO3/c1-17-12(16)13(7-3-4-8-13)11-6-5-9-14(15,10-11)18-2/h3-6,9H,7-8,10H2,1-2H3
InChIKeyRODPSTFPVANRNN-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate (CID 18786344) is methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate is COC(=O)C1(C2=CC=CC(F)(OC)C2)CC=CC1.
What is the InChIKey of methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate?
The InChIKey is RODPSTFPVANRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-17-12(16)13(7-3-4-8-13)11-6-5-9-14(15,10-11)18-2/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate?
methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate has a molecular weight of 252.28 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 18786344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).