2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one

C11H17BrO2 — CID 12757810

IUPAC2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one
SMILESCCCCCC1CC(=O)C(Br)=C(O)C1
InChIInChI=1S/C11H17BrO2/c1-2-3-4-5-8-6-9(13)11(12)10(14)7-8/h8,13H,2-7H2,1H3
InChIKeyRBNPZGBHTLGJTI-UHFFFAOYSA-N
MW261.16 g/mol
LogP3.71
Rot. Bonds4

About 2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one

2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one (PubChem CID 12757810) has the molecular formula C11H17BrO2 and a molecular weight of 261.16 g/mol. Its IUPAC name is 2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one
PubChem CID12757810
Molecular FormulaC11H17BrO2
Molecular Weight261.16 g/mol
Exact Mass260.04
IUPAC Name2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one
SMILESCCCCCC1CC(=O)C(Br)=C(O)C1
InChIInChI=1S/C11H17BrO2/c1-2-3-4-5-8-6-9(13)11(12)10(14)7-8/h8,13H,2-7H2,1H3
InChIKeyRBNPZGBHTLGJTI-UHFFFAOYSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-undecylcyclopentane-1,2-dione
CID 54303237
2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one
CID 135556893
5-tridecylcyclohexane-1,3-dione
CID 71394051
4-nonylpyrrolidin-2-one
CID 143116205
4-hexylpyrrolidin-2-one
CID 18921442
3-pentylcyclopentan-1-one
CID 11040911
2-(1-hydroxypropylidene)-5-propylcyclohexane-1,3-dione
CID 166518631
2-pentadecylcyclopropan-1-one
CID 70874004
1-bromo-4-hexyl(113C)cyclopentene
CID 10537515
4-decylcyclohexan-1-one
CID 13479948
hexane;pentylcyclopropane
CID 159592467
5-butyl-2-methylcyclohex-2-en-1-one
CID 12827096

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one?
The IUPAC name of 2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one (CID 12757810) is 2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one.
What is the SMILES notation for 2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one?
The canonical SMILES for 2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one is CCCCCC1CC(=O)C(Br)=C(O)C1.
What is the InChIKey of 2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one?
The InChIKey is RBNPZGBHTLGJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO2/c1-2-3-4-5-8-6-9(13)11(12)10(14)7-8/h8,13H,2-7H2,1H3.
What are the key properties of 2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one?
2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one has a molecular weight of 261.16 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one is sourced from PubChem (CID 12757810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).