nonyl 2-(4-chlorophenoxy)acetate

C17H25ClO3 — CID 91742043

IUPACnonyl 2-(4-chlorophenoxy)acetate
SMILESCCCCCCCCCOC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C17H25ClO3/c1-2-3-4-5-6-7-8-13-20-17(19)14-21-16-11-9-15(18)10-12-16/h9-12H,2-8,13-14H2,1H3
InChIKeyHMSKSBRSCVSHCI-UHFFFAOYSA-N
MW312.84 g/mol
LogP5.01
Rot. Bonds11

About nonyl 2-(4-chlorophenoxy)acetate

nonyl 2-(4-chlorophenoxy)acetate (PubChem CID 91742043) has the molecular formula C17H25ClO3 and a molecular weight of 312.84 g/mol. Its IUPAC name is nonyl 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Namenonyl 2-(4-chlorophenoxy)acetate
PubChem CID91742043
Molecular FormulaC17H25ClO3
Molecular Weight312.84 g/mol
Exact Mass312.15
IUPAC Namenonyl 2-(4-chlorophenoxy)acetate
SMILESCCCCCCCCCOC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C17H25ClO3/c1-2-3-4-5-6-7-8-13-20-17(19)14-21-16-11-9-15(18)10-12-16/h9-12H,2-8,13-14H2,1H3
InChIKeyHMSKSBRSCVSHCI-UHFFFAOYSA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.84
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758
dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate
CID 3054630
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
tridecyl 2-(4-chloro-2-methylphenoxy)acetate
CID 91744367
heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate
CID 91712528
butyl 2-[4-(hydroxymethyl)phenoxy]acetate
CID 54941444
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
2-O-(4-chlorophenyl) 1-O-heptadecyl oxalate
CID 6422740

Frequently Asked Questions

What is the IUPAC name of nonyl 2-(4-chlorophenoxy)acetate?
The IUPAC name of nonyl 2-(4-chlorophenoxy)acetate (CID 91742043) is nonyl 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for nonyl 2-(4-chlorophenoxy)acetate?
The canonical SMILES for nonyl 2-(4-chlorophenoxy)acetate is CCCCCCCCCOC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of nonyl 2-(4-chlorophenoxy)acetate?
The InChIKey is HMSKSBRSCVSHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO3/c1-2-3-4-5-6-7-8-13-20-17(19)14-21-16-11-9-15(18)10-12-16/h9-12H,2-8,13-14H2,1H3.
What are the key properties of nonyl 2-(4-chlorophenoxy)acetate?
nonyl 2-(4-chlorophenoxy)acetate has a molecular weight of 312.84 g/mol, XLogP of 5.01, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 91742043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).