hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate

C16H21ClO5 — CID 91699267

IUPAChexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate
SMILESCCCCCCOC(=O)COCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C16H21ClO5/c1-2-3-4-5-9-21-15(18)11-20-12-16(19)22-14-8-6-7-13(17)10-14/h6-8,10H,2-5,9,11-12H2,1H3
InChIKeyBTGFFBWNBFKKSO-UHFFFAOYSA-N
MW328.79 g/mol
LogP3.39
Rot. Bonds10

About hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate

hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate (PubChem CID 91699267) has the molecular formula C16H21ClO5 and a molecular weight of 328.79 g/mol. Its IUPAC name is hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Namehexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate
PubChem CID91699267
Molecular FormulaC16H21ClO5
Molecular Weight328.79 g/mol
Exact Mass328.11
IUPAC Namehexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate
SMILESCCCCCCOC(=O)COCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C16H21ClO5/c1-2-3-4-5-9-21-15(18)11-20-12-16(19)22-14-8-6-7-13(17)10-14/h6-8,10H,2-5,9,11-12H2,1H3
InChIKeyBTGFFBWNBFKKSO-UHFFFAOYSA-N
XLogP3.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate
CID 91699344
heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate
CID 91704175
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
10-O-(3-chlorophenyl) 1-O-octyl decanedioate
CID 91729484
4-O-(3-chlorophenyl) 1-O-octyl (E)-but-2-enedioate
CID 91734269
hexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate
CID 91699272
hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712216
octyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712140
2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate
CID 6423413
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate
CID 91712528

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate?
The IUPAC name of hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate (CID 91699267) is hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate?
The canonical SMILES for hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate is CCCCCCOC(=O)COCC(=O)Oc1cccc(Cl)c1.
What is the InChIKey of hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate?
The InChIKey is BTGFFBWNBFKKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO5/c1-2-3-4-5-9-21-15(18)11-20-12-16(19)22-14-8-6-7-13(17)10-14/h6-8,10H,2-5,9,11-12H2,1H3.
What are the key properties of hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate?
hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate has a molecular weight of 328.79 g/mol, XLogP of 3.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91699267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).