heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate

C18H25ClO5 — CID 91712528

IUPACheptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate
SMILESCCCCCCCOC(=O)COCC(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C18H25ClO5/c1-2-3-4-5-6-11-23-17(20)13-22-14-18(21)24-12-15-7-9-16(19)10-8-15/h7-10H,2-6,11-14H2,1H3
InChIKeyQEMHAGHLUIHXER-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.91
Rot. Bonds12

About heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate

heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate (PubChem CID 91712528) has the molecular formula C18H25ClO5 and a molecular weight of 356.85 g/mol. Its IUPAC name is heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate.

Molecular Properties

Compound Nameheptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate
PubChem CID91712528
Molecular FormulaC18H25ClO5
Molecular Weight356.85 g/mol
Exact Mass356.14
IUPAC Nameheptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate
SMILESCCCCCCCOC(=O)COCC(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C18H25ClO5/c1-2-3-4-5-6-11-23-17(20)13-22-14-18(21)24-12-15-7-9-16(19)10-8-15/h7-10H,2-6,11-14H2,1H3
InChIKeyQEMHAGHLUIHXER-UHFFFAOYSA-N
XLogP3.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-[(4-chlorophenyl)methyl] 1-O-decyl (E)-but-2-enedioate
CID 91701351
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
hexyl 2-[2-oxo-2-(2,4,6-trichlorophenoxy)ethoxy]acetate
CID 91699272
octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
CID 91710114
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate
CID 91699267
4-O-benzyl 1-O-octyl butanedioate
CID 528266
heptyl 2-(2-aminoethoxy)acetate
CID 79463419
4-O-[(3-chlorophenyl)methyl] 1-O-pentadecyl butanedioate
CID 91712459

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate?
The IUPAC name of heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate (CID 91712528) is heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate.
What is the SMILES notation for heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate?
The canonical SMILES for heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate is CCCCCCCOC(=O)COCC(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate?
The InChIKey is QEMHAGHLUIHXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO5/c1-2-3-4-5-6-11-23-17(20)13-22-14-18(21)24-12-15-7-9-16(19)10-8-15/h7-10H,2-6,11-14H2,1H3.
What are the key properties of heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate?
heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate has a molecular weight of 356.85 g/mol, XLogP of 3.91, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate is sourced from PubChem (CID 91712528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).