cyclohexa-1,3-dien-1-yl furan-3-carboxylate

C11H10O3 — CID 67153177

IUPACcyclohexa-1,3-dien-1-yl furan-3-carboxylate
SMILESO=C(OC1=CC=CCC1)c1ccoc1
InChIInChI=1S/C11H10O3/c12-11(9-6-7-13-8-9)14-10-4-2-1-3-5-10/h1-2,4,6-8H,3,5H2
InChIKeyYFLLONLXKUNRHT-UHFFFAOYSA-N
MW190.20 g/mol
LogP2.67
Rot. Bonds2

About cyclohexa-1,3-dien-1-yl furan-3-carboxylate

cyclohexa-1,3-dien-1-yl furan-3-carboxylate (PubChem CID 67153177) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl furan-3-carboxylate.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl furan-3-carboxylate
PubChem CID67153177
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Namecyclohexa-1,3-dien-1-yl furan-3-carboxylate
SMILESO=C(OC1=CC=CCC1)c1ccoc1
InChIInChI=1S/C11H10O3/c12-11(9-6-7-13-8-9)14-10-4-2-1-3-5-10/h1-2,4,6-8H,3,5H2
InChIKeyYFLLONLXKUNRHT-UHFFFAOYSA-N
XLogP2.67
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Furoic acid
CID 10268
3-Furaldehyde
CID 10351
Methyl furan-3-carboxylate
CID 14918
Ethyl 3-furoate
CID 69201
3,4-Diethyl 3,4-furandicarboxylate
CID 35399
Ethyl 2-Methyl-3-furoate
CID 261900
Icosa-5,8,11,14-tetraenoic acid furan-3-ylmethyl ester
CID 10200054
Dimethyl furan-3,4-dicarboxylate
CID 303461
Dibutyl 3,4-furandicarboxylate
CID 296308
1-(Furan-3-yl)-3,3,6-trimethylcyclopenta[c]pyran-7-one
CID 11032062
Acetylfuran-3-carboxylate
CID 91700613
3-Furoic acid, anhydride with trifluoroacetic acid
CID 91080982

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl furan-3-carboxylate?
The IUPAC name of cyclohexa-1,3-dien-1-yl furan-3-carboxylate (CID 67153177) is cyclohexa-1,3-dien-1-yl furan-3-carboxylate.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl furan-3-carboxylate?
The canonical SMILES for cyclohexa-1,3-dien-1-yl furan-3-carboxylate is O=C(OC1=CC=CCC1)c1ccoc1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl furan-3-carboxylate?
The InChIKey is YFLLONLXKUNRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c12-11(9-6-7-13-8-9)14-10-4-2-1-3-5-10/h1-2,4,6-8H,3,5H2.
What are the key properties of cyclohexa-1,3-dien-1-yl furan-3-carboxylate?
cyclohexa-1,3-dien-1-yl furan-3-carboxylate has a molecular weight of 190.20 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl furan-3-carboxylate is sourced from PubChem (CID 67153177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).