(3-methylcyclohexyl) 2-methylfuran-3-carboxylate

C13H18O3 — CID 78840311

IUPAC(3-methylcyclohexyl) 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)OC1CCCC(C)C1
InChIInChI=1S/C13H18O3/c1-9-4-3-5-11(8-9)16-13(14)12-6-7-15-10(12)2/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyDYRJDKATIRVTCF-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.32
Rot. Bonds2

About (3-methylcyclohexyl) 2-methylfuran-3-carboxylate

(3-methylcyclohexyl) 2-methylfuran-3-carboxylate (PubChem CID 78840311) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2-methylfuran-3-carboxylate
PubChem CID78840311
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3-methylcyclohexyl) 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)OC1CCCC(C)C1
InChIInChI=1S/C13H18O3/c1-9-4-3-5-11(8-9)16-13(14)12-6-7-15-10(12)2/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyDYRJDKATIRVTCF-UHFFFAOYSA-N
XLogP3.32
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclobutyl 2-methylfuran-3-carboxylate
CID 130662591
(3-methylcyclohexyl) 2,4,5-trimethoxybenzoate
CID 78770626
(3-methylcyclohexyl) 2,3-diamino-5-methylbenzoate
CID 81444238
(3-methylcyclohexyl) 2-amino-3-bromobenzoate
CID 55225158
(3-methylcyclohexyl) 2-nitrobenzoate
CID 78830062
(3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate
CID 103297829
(3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873883
(3-methylcyclohexyl) 2,5-dichloropyridine-4-carboxylate
CID 114929192
cyclobutyl 3-methylfuran-2-carboxylate
CID 131114203
(3-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60628776
(3-methylcyclohexyl) 3,6-dichloropyridine-2-carboxylate
CID 60716709
iodo 2-methylfuran-3-carboxylate
CID 126570406

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 2-methylfuran-3-carboxylate?
The IUPAC name of (3-methylcyclohexyl) 2-methylfuran-3-carboxylate (CID 78840311) is (3-methylcyclohexyl) 2-methylfuran-3-carboxylate.
What is the SMILES notation for (3-methylcyclohexyl) 2-methylfuran-3-carboxylate?
The canonical SMILES for (3-methylcyclohexyl) 2-methylfuran-3-carboxylate is Cc1occc1C(=O)OC1CCCC(C)C1.
What is the InChIKey of (3-methylcyclohexyl) 2-methylfuran-3-carboxylate?
The InChIKey is DYRJDKATIRVTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-4-3-5-11(8-9)16-13(14)12-6-7-15-10(12)2/h6-7,9,11H,3-5,8H2,1-2H3.
What are the key properties of (3-methylcyclohexyl) 2-methylfuran-3-carboxylate?
(3-methylcyclohexyl) 2-methylfuran-3-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2-methylfuran-3-carboxylate is sourced from PubChem (CID 78840311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).