6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride

C14H18Cl2O2 — CID 10039793

IUPAC6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride
SMILESCC(C)(CCCCOc1ccc(Cl)cc1)C(=O)Cl
InChIInChI=1S/C14H18Cl2O2/c1-14(2,13(16)17)9-3-4-10-18-12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyDXXPMFKASGOCJC-UHFFFAOYSA-N
MW289.20 g/mol
LogP4.68
Rot. Bonds7

About 6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride

6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride (PubChem CID 10039793) has the molecular formula C14H18Cl2O2 and a molecular weight of 289.20 g/mol. Its IUPAC name is 6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride.

Molecular Properties

Compound Name6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride
PubChem CID10039793
Molecular FormulaC14H18Cl2O2
Molecular Weight289.20 g/mol
Exact Mass288.07
IUPAC Name6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride
SMILESCC(C)(CCCCOc1ccc(Cl)cc1)C(=O)Cl
InChIInChI=1S/C14H18Cl2O2/c1-14(2,13(16)17)9-3-4-10-18-12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyDXXPMFKASGOCJC-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-iodophenoxy)-2,2-dimethylhexanoic acid
CID 106714309
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
5-(4-chlorophenoxy)pentanoate
CID 7037411
5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one
CID 13322877
7-(4-chlorophenoxy)-2,2-dimethyl-N-(7-methyl-4-oxochromen-8-yl)heptanamide
CID 10433437
5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
N-[2-(4-chlorophenoxy)ethyl]-2,2-dimethylpropanamide
CID 56922590
6-(4-chlorophenoxy)hexyl (2R)-oxirane-2-carboxylate
CID 158859923
1-chloro-4-(3-methoxy-3-methylbutoxy)benzene
CID 102974966
3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid
CID 146594283
2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid
CID 22761096
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride?
The IUPAC name of 6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride (CID 10039793) is 6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride.
What is the SMILES notation for 6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride?
The canonical SMILES for 6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride is CC(C)(CCCCOc1ccc(Cl)cc1)C(=O)Cl.
What is the InChIKey of 6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride?
The InChIKey is DXXPMFKASGOCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O2/c1-14(2,13(16)17)9-3-4-10-18-12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride?
6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride has a molecular weight of 289.20 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride is sourced from PubChem (CID 10039793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).