hexyl cyclopenta-2,4-diene-1-carboxylate

C12H18O2 — CID 102502726

IUPAChexyl cyclopenta-2,4-diene-1-carboxylate
SMILESCCCCCCOC(=O)C1C=CC=C1
InChIInChI=1S/C12H18O2/c1-2-3-4-7-10-14-12(13)11-8-5-6-9-11/h5-6,8-9,11H,2-4,7,10H2,1H3
InChIKeyYYPLJQCBYZXUFH-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds6

About hexyl cyclopenta-2,4-diene-1-carboxylate

hexyl cyclopenta-2,4-diene-1-carboxylate (PubChem CID 102502726) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is hexyl cyclopenta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namehexyl cyclopenta-2,4-diene-1-carboxylate
PubChem CID102502726
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namehexyl cyclopenta-2,4-diene-1-carboxylate
SMILESCCCCCCOC(=O)C1C=CC=C1
InChIInChI=1S/C12H18O2/c1-2-3-4-7-10-14-12(13)11-8-5-6-9-11/h5-6,8-9,11H,2-4,7,10H2,1H3
InChIKeyYYPLJQCBYZXUFH-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
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 cyclopenta-2,4-diene-1-carboxylate?
The IUPAC name of hexyl cyclopenta-2,4-diene-1-carboxylate (CID 102502726) is hexyl cyclopenta-2,4-diene-1-carboxylate.
What is the SMILES notation for hexyl cyclopenta-2,4-diene-1-carboxylate?
The canonical SMILES for hexyl cyclopenta-2,4-diene-1-carboxylate is CCCCCCOC(=O)C1C=CC=C1.
What is the InChIKey of hexyl cyclopenta-2,4-diene-1-carboxylate?
The InChIKey is YYPLJQCBYZXUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-4-7-10-14-12(13)11-8-5-6-9-11/h5-6,8-9,11H,2-4,7,10H2,1H3.
What are the key properties of hexyl cyclopenta-2,4-diene-1-carboxylate?
hexyl cyclopenta-2,4-diene-1-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl cyclopenta-2,4-diene-1-carboxylate is sourced from PubChem (CID 102502726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).