methyl 3-fluoro-6-hydroxycyclohexa-1,3-diene-1-carboxylate

C8H9FO3 — CID 163454902

IUPACmethyl 3-fluoro-6-hydroxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(F)=CCC1O
InChIInChI=1S/C8H9FO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2,4,7,10H,3H2,1H3
InChIKeyBJPITEWVNGQPDG-UHFFFAOYSA-N
MW172.15 g/mol
LogP0.70
Rot. Bonds1

About methyl 3-fluoro-6-hydroxycyclohexa-1,3-diene-1-carboxylate

methyl 3-fluoro-6-hydroxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 163454902) has the molecular formula C8H9FO3 and a molecular weight of 172.15 g/mol. Its IUPAC name is methyl 3-fluoro-6-hydroxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-6-hydroxycyclohexa-1,3-diene-1-carboxylate
PubChem CID163454902
Molecular FormulaC8H9FO3
Molecular Weight172.15 g/mol
Exact Mass172.05
IUPAC Namemethyl 3-fluoro-6-hydroxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(F)=CCC1O
InChIInChI=1S/C8H9FO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2,4,7,10H,3H2,1H3
InChIKeyBJPITEWVNGQPDG-UHFFFAOYSA-N
XLogP0.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3,6-Dihydro-alpha-methylene-5-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrien-1-yl]-2H-pyran-2-acetic acid
CID 9976572
Trichodermester A
CID 168282360
(2E,4Z)-4-(carboxymethylene)-5-hydroxyhept-2-enedioic acid
CID 122391263
8-hydroxypregaliellalactone B
CID 146683487
methyl (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
CID 10773459
ethyl (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
CID 44138399
Methyl 5-hydroxycyclohexa-1,3-diene-1-carboxylate
CID 13054570
Methyl 6-hydroxycyclohexa-1,3-diene-1-carboxylate
CID 12625500
2,6-Dimethyl-3-carboxy-5,6-dihydropyran
CID 23424108
6-Hydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 68257878
3-(1-Hydroxybutyl)-5-methylidenefuran-2-one
CID 76336538
Methyl 4-fluoro-3-hydroxycyclohexa-1,5-diene-1-carboxylate
CID 58566474

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-6-hydroxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 3-fluoro-6-hydroxycyclohexa-1,3-diene-1-carboxylate (CID 163454902) is methyl 3-fluoro-6-hydroxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 3-fluoro-6-hydroxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 3-fluoro-6-hydroxycyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC(F)=CCC1O.
What is the InChIKey of methyl 3-fluoro-6-hydroxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is BJPITEWVNGQPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2,4,7,10H,3H2,1H3.
What are the key properties of methyl 3-fluoro-6-hydroxycyclohexa-1,3-diene-1-carboxylate?
methyl 3-fluoro-6-hydroxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 172.15 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-6-hydroxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 163454902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).