2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one

C12H16Cl2O2 — CID 101182051

IUPAC2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one
SMILESCCCCCCC1(O)C=C(Cl)C(=O)C(Cl)=C1
InChIInChI=1S/C12H16Cl2O2/c1-2-3-4-5-6-12(16)7-9(13)11(15)10(14)8-12/h7-8,16H,2-6H2,1H3
InChIKeyOUTQCMRLJBJZEI-UHFFFAOYSA-N
MW263.16 g/mol
LogP3.52
Rot. Bonds5

About 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one

2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one (PubChem CID 101182051) has the molecular formula C12H16Cl2O2 and a molecular weight of 263.16 g/mol. Its IUPAC name is 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one
PubChem CID101182051
Molecular FormulaC12H16Cl2O2
Molecular Weight263.16 g/mol
Exact Mass262.05
IUPAC Name2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one
SMILESCCCCCCC1(O)C=C(Cl)C(=O)C(Cl)=C1
InChIInChI=1S/C12H16Cl2O2/c1-2-3-4-5-6-12(16)7-9(13)11(15)10(14)8-12/h7-8,16H,2-6H2,1H3
InChIKeyOUTQCMRLJBJZEI-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 53.52
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

(4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one
CID 101350451
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CID 67896094
(5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
CID 70430126
7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid
CID 54053765
4-hydroxy-4-pentyl-1,3-dioxetan-2-one
CID 142638506
(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one
CID 135449011
5-hexyl-5-hydroxyimidazolidine-2,4-dione
CID 70494032
3-hydroxy-3-tetradecylpyrrolidine-2,5-dione
CID 139791197
decane;hypochlorous acid
CID 88775425
3-hydroxy-3-octyl-1H-indol-2-one
CID 83036797
8,9-dichloro-7-octyl-1,4-dioxaspiro[4.4]non-8-en-7-ol
CID 15521437
6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione
CID 140750328

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one (CID 101182051) is 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one is CCCCCCC1(O)C=C(Cl)C(=O)C(Cl)=C1.
What is the InChIKey of 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one?
The InChIKey is OUTQCMRLJBJZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O2/c1-2-3-4-5-6-12(16)7-9(13)11(15)10(14)8-12/h7-8,16H,2-6H2,1H3.
What are the key properties of 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one?
2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one has a molecular weight of 263.16 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 101182051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).