pentyl 4-methylfuran-2-carboxylate

C11H16O3 — CID 174793102

IUPACpentyl 4-methylfuran-2-carboxylate
SMILESCCCCCOC(=O)c1cc(C)co1
InChIInChI=1S/C11H16O3/c1-3-4-5-6-13-11(12)10-7-9(2)8-14-10/h7-8H,3-6H2,1-2H3
InChIKeyWMEKMOGIAGVBOF-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.94
Rot. Bonds5

About pentyl 4-methylfuran-2-carboxylate

pentyl 4-methylfuran-2-carboxylate (PubChem CID 174793102) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is pentyl 4-methylfuran-2-carboxylate.

Molecular Properties

Compound Namepentyl 4-methylfuran-2-carboxylate
PubChem CID174793102
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namepentyl 4-methylfuran-2-carboxylate
SMILESCCCCCOC(=O)c1cc(C)co1
InChIInChI=1S/C11H16O3/c1-3-4-5-6-13-11(12)10-7-9(2)8-14-10/h7-8H,3-6H2,1-2H3
InChIKeyWMEKMOGIAGVBOF-UHFFFAOYSA-N
XLogP2.94
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
triacontyl 4-methylbenzoate
CID 151561667
octyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65375670
heptadecyl 3-methylbenzoate
CID 530478
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
decyl 2-amino-5-methylbenzoate
CID 65455832
pentyl 4-oxochromene-2-carboxylate
CID 141077364
4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735468
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318

Frequently Asked Questions

What is the IUPAC name of pentyl 4-methylfuran-2-carboxylate?
The IUPAC name of pentyl 4-methylfuran-2-carboxylate (CID 174793102) is pentyl 4-methylfuran-2-carboxylate.
What is the SMILES notation for pentyl 4-methylfuran-2-carboxylate?
The canonical SMILES for pentyl 4-methylfuran-2-carboxylate is CCCCCOC(=O)c1cc(C)co1.
What is the InChIKey of pentyl 4-methylfuran-2-carboxylate?
The InChIKey is WMEKMOGIAGVBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-5-6-13-11(12)10-7-9(2)8-14-10/h7-8H,3-6H2,1-2H3.
What are the key properties of pentyl 4-methylfuran-2-carboxylate?
pentyl 4-methylfuran-2-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-methylfuran-2-carboxylate is sourced from PubChem (CID 174793102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).