4-methylpentyl cyclopentanecarboxylate

C12H22O2 — CID 566242

IUPAC4-methylpentyl cyclopentanecarboxylate
SMILESCC(C)CCCOC(=O)C1CCCC1
InChIInChI=1S/C12H22O2/c1-10(2)6-5-9-14-12(13)11-7-3-4-8-11/h10-11H,3-9H2,1-2H3
InChIKeyDSEAOHFTDWDJGO-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.16
Rot. Bonds5

About 4-methylpentyl cyclopentanecarboxylate

4-methylpentyl cyclopentanecarboxylate (PubChem CID 566242) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-methylpentyl cyclopentanecarboxylate.

Molecular Properties

Compound Name4-methylpentyl cyclopentanecarboxylate
PubChem CID566242
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4-methylpentyl cyclopentanecarboxylate
SMILESCC(C)CCCOC(=O)C1CCCC1
InChIInChI=1S/C12H22O2/c1-10(2)6-5-9-14-12(13)11-7-3-4-8-11/h10-11H,3-9H2,1-2H3
InChIKeyDSEAOHFTDWDJGO-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate
CID 172819323
4-methylpentyl cyclopropanecarboxylate
CID 550148
1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate
CID 66983850
1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 91005535
4-chloropentyl cyclohexanecarboxylate
CID 132602068
1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate
CID 66983923
3-O-heptyl 1-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate
CID 66983610
1-O-(4-methylpentyl) 3-O-nonyl cyclohexane-1,3-dicarboxylate
CID 66983953
1-O-ethyl 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 66984352
1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate
CID 90953819
4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273
4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983804

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl cyclopentanecarboxylate?
The IUPAC name of 4-methylpentyl cyclopentanecarboxylate (CID 566242) is 4-methylpentyl cyclopentanecarboxylate.
What is the SMILES notation for 4-methylpentyl cyclopentanecarboxylate?
The canonical SMILES for 4-methylpentyl cyclopentanecarboxylate is CC(C)CCCOC(=O)C1CCCC1.
What is the InChIKey of 4-methylpentyl cyclopentanecarboxylate?
The InChIKey is DSEAOHFTDWDJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(2)6-5-9-14-12(13)11-7-3-4-8-11/h10-11H,3-9H2,1-2H3.
What are the key properties of 4-methylpentyl cyclopentanecarboxylate?
4-methylpentyl cyclopentanecarboxylate has a molecular weight of 198.31 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl cyclopentanecarboxylate is sourced from PubChem (CID 566242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).