methyl 3-heptyl-5-methylfuran-2-carboxylate

C14H22O3 — CID 14791756

IUPACmethyl 3-heptyl-5-methylfuran-2-carboxylate
SMILESCCCCCCCc1cc(C)oc1C(=O)OC
InChIInChI=1S/C14H22O3/c1-4-5-6-7-8-9-12-10-11(2)17-13(12)14(15)16-3/h10H,4-9H2,1-3H3
InChIKeyCQPOZFGKABRUNF-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.89
Rot. Bonds7

About methyl 3-heptyl-5-methylfuran-2-carboxylate

methyl 3-heptyl-5-methylfuran-2-carboxylate (PubChem CID 14791756) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 3-heptyl-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-heptyl-5-methylfuran-2-carboxylate
PubChem CID14791756
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl 3-heptyl-5-methylfuran-2-carboxylate
SMILESCCCCCCCc1cc(C)oc1C(=O)OC
InChIInChI=1S/C14H22O3/c1-4-5-6-7-8-9-12-10-11(2)17-13(12)14(15)16-3/h10H,4-9H2,1-3H3
InChIKeyCQPOZFGKABRUNF-UHFFFAOYSA-N
XLogP3.89
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.89
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

2,5-dimethyl-3-pentylfuran
CID 15522203
methyl 4-methyl-2-pentyl-1,3-oxazole-5-carboxylate
CID 132501836
methyl 4-methyl-3-pentylbenzoate
CID 142303739
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229285
dimethyl 4-hexylpyridazine-3,6-dicarboxylate
CID 592524
dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate
CID 86229279
dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229281
methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960722
2-hexyl-5-methyl-3-(2-methylprop-2-enyl)furan
CID 15090482
methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate
CID 138687636

Frequently Asked Questions

What is the IUPAC name of methyl 3-heptyl-5-methylfuran-2-carboxylate?
The IUPAC name of methyl 3-heptyl-5-methylfuran-2-carboxylate (CID 14791756) is methyl 3-heptyl-5-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 3-heptyl-5-methylfuran-2-carboxylate?
The canonical SMILES for methyl 3-heptyl-5-methylfuran-2-carboxylate is CCCCCCCc1cc(C)oc1C(=O)OC.
What is the InChIKey of methyl 3-heptyl-5-methylfuran-2-carboxylate?
The InChIKey is CQPOZFGKABRUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-5-6-7-8-9-12-10-11(2)17-13(12)14(15)16-3/h10H,4-9H2,1-3H3.
What are the key properties of methyl 3-heptyl-5-methylfuran-2-carboxylate?
methyl 3-heptyl-5-methylfuran-2-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-heptyl-5-methylfuran-2-carboxylate is sourced from PubChem (CID 14791756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).