2-hexyl-4-hydroxycyclopent-2-en-1-one

C11H18O2 — CID 13037870

IUPAC2-hexyl-4-hydroxycyclopent-2-en-1-one
SMILESCCCCCCC1=CC(O)CC1=O
InChIInChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h7,10,12H,2-6,8H2,1H3
InChIKeyNOPMIDMUBUCWQE-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.22
Rot. Bonds5

About 2-hexyl-4-hydroxycyclopent-2-en-1-one

2-hexyl-4-hydroxycyclopent-2-en-1-one (PubChem CID 13037870) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-hexyl-4-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-hexyl-4-hydroxycyclopent-2-en-1-one
PubChem CID13037870
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-hexyl-4-hydroxycyclopent-2-en-1-one
SMILESCCCCCCC1=CC(O)CC1=O
InChIInChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h7,10,12H,2-6,8H2,1H3
InChIKeyNOPMIDMUBUCWQE-UHFFFAOYSA-N
XLogP2.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
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 2-hexyl-4-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-hexyl-4-hydroxycyclopent-2-en-1-one (CID 13037870) is 2-hexyl-4-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-hexyl-4-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-hexyl-4-hydroxycyclopent-2-en-1-one is CCCCCCC1=CC(O)CC1=O.
What is the InChIKey of 2-hexyl-4-hydroxycyclopent-2-en-1-one?
The InChIKey is NOPMIDMUBUCWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-2-3-4-5-6-9-7-10(12)8-11(9)13/h7,10,12H,2-6,8H2,1H3.
What are the key properties of 2-hexyl-4-hydroxycyclopent-2-en-1-one?
2-hexyl-4-hydroxycyclopent-2-en-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-4-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 13037870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).