2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid

C12H16Cl2O2 — CID 67426328

IUPAC2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid
SMILESCCCCC(C(=O)O)C1C=CC=CC1(Cl)Cl
InChIInChI=1S/C12H16Cl2O2/c1-2-3-6-9(11(15)16)10-7-4-5-8-12(10,13)14/h4-5,7-10H,2-3,6H2,1H3,(H,15,16)
InChIKeyFSRGBJOLVMHARQ-UHFFFAOYSA-N
MW263.16 g/mol
LogP3.79
Rot. Bonds5

About 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid

2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid (PubChem CID 67426328) has the molecular formula C12H16Cl2O2 and a molecular weight of 263.16 g/mol. Its IUPAC name is 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid.

Molecular Properties

Compound Name2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid
PubChem CID67426328
Molecular FormulaC12H16Cl2O2
Molecular Weight263.16 g/mol
Exact Mass262.05
IUPAC Name2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid
SMILESCCCCC(C(=O)O)C1C=CC=CC1(Cl)Cl
InChIInChI=1S/C12H16Cl2O2/c1-2-3-6-9(11(15)16)10-7-4-5-8-12(10,13)14/h4-5,7-10H,2-3,6H2,1H3,(H,15,16)
InChIKeyFSRGBJOLVMHARQ-UHFFFAOYSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]hexanoic acid
CID 162537447
5,5-dichloro-6-octan-4-ylcyclohexa-1,3-diene
CID 161304171
2-(6-cyano-6-methylcyclohexa-2,4-dien-1-yl)butanoic acid
CID 67681207
2-cyclobutylhexanoic acid
CID 102568246
(2R)-2-chlorohexanoic acid
CID 12732681
2-(1-methylpiperidin-4-yl)hexanoic acid
CID 174928941
2-cyclopropylhexadecanoic acid
CID 67041212
2-cyclopropylnonanoic acid
CID 139682006
2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid
CID 142749397
2-butylpropanedioic acid;dihydrochloride
CID 87134690
2-(1-propylpiperidin-4-yl)hexanoic acid
CID 142749143
2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride
CID 142749278

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid?
The IUPAC name of 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid (CID 67426328) is 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid.
What is the SMILES notation for 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid?
The canonical SMILES for 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid is CCCCC(C(=O)O)C1C=CC=CC1(Cl)Cl.
What is the InChIKey of 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid?
The InChIKey is FSRGBJOLVMHARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O2/c1-2-3-6-9(11(15)16)10-7-4-5-8-12(10,13)14/h4-5,7-10H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid?
2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid has a molecular weight of 263.16 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dichlorocyclohexa-2,4-dien-1-yl)hexanoic acid is sourced from PubChem (CID 67426328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).