hexyl cyclopentanecarboxylate

C12H22O2 — CID 575367

IUPAChexyl cyclopentanecarboxylate
SMILESCCCCCCOC(=O)C1CCCC1
InChIInChI=1S/C12H22O2/c1-2-3-4-7-10-14-12(13)11-8-5-6-9-11/h11H,2-10H2,1H3
InChIKeyKUTMNMMSPSPXNZ-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.30
Rot. Bonds6

About hexyl cyclopentanecarboxylate

hexyl cyclopentanecarboxylate (PubChem CID 575367) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is hexyl cyclopentanecarboxylate.

Molecular Properties

Compound Namehexyl cyclopentanecarboxylate
PubChem CID575367
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Namehexyl cyclopentanecarboxylate
SMILESCCCCCCOC(=O)C1CCCC1
InChIInChI=1S/C12H22O2/c1-2-3-4-7-10-14-12(13)11-8-5-6-9-11/h11H,2-10H2,1H3
InChIKeyKUTMNMMSPSPXNZ-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of hexyl cyclopentanecarboxylate?
The IUPAC name of hexyl cyclopentanecarboxylate (CID 575367) is hexyl cyclopentanecarboxylate.
What is the SMILES notation for hexyl cyclopentanecarboxylate?
The canonical SMILES for hexyl cyclopentanecarboxylate is CCCCCCOC(=O)C1CCCC1.
What is the InChIKey of hexyl cyclopentanecarboxylate?
The InChIKey is KUTMNMMSPSPXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-2-3-4-7-10-14-12(13)11-8-5-6-9-11/h11H,2-10H2,1H3.
What are the key properties of hexyl cyclopentanecarboxylate?
hexyl cyclopentanecarboxylate has a molecular weight of 198.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl cyclopentanecarboxylate is sourced from PubChem (CID 575367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).