methyl 2-(2-octoxyphenyl)acetate

C17H26O3 — CID 70186261

IUPACmethyl 2-(2-octoxyphenyl)acetate
SMILESCCCCCCCCOc1ccccc1CC(=O)OC
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-10-13-20-16-12-9-8-11-15(16)14-17(18)19-2/h8-9,11-12H,3-7,10,13-14H2,1-2H3
InChIKeyBJXGJCKGEKZHFW-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.14
Rot. Bonds10

About methyl 2-(2-octoxyphenyl)acetate

methyl 2-(2-octoxyphenyl)acetate (PubChem CID 70186261) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl 2-(2-octoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-octoxyphenyl)acetate
PubChem CID70186261
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl 2-(2-octoxyphenyl)acetate
SMILESCCCCCCCCOc1ccccc1CC(=O)OC
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-10-13-20-16-12-9-8-11-15(16)14-17(18)19-2/h8-9,11-12H,3-7,10,13-14H2,1-2H3
InChIKeyBJXGJCKGEKZHFW-UHFFFAOYSA-N
XLogP4.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.14
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

1-ethyl-2-heptoxybenzene
CID 22723794
methyl 2-[2-[2-(methylamino)ethoxy]phenyl]acetate
CID 117054245
(2-octoxyphenyl)methanol
CID 43128604
methyl 3-(2-butoxyphenyl)-2-oxopropanoate
CID 82161313
(2-dodecoxyphenyl)methanesulfonic acid
CID 87286295
1-(2-butoxyphenyl)propan-2-one
CID 82161473
1-octadecoxy-2-tridecylbenzene
CID 139667656
1-heptyl-2-octadecoxybenzene
CID 139667653
1-butyl-2-nonoxybenzene
CID 118255282
methyl 2-(3,4-dioctoxyphenyl)acetate
CID 22938281
methyl 2-(2-butylphenyl)acetate
CID 141125258
1-(bromomethyl)-2-dodecoxybenzene
CID 63534495

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-octoxyphenyl)acetate?
The IUPAC name of methyl 2-(2-octoxyphenyl)acetate (CID 70186261) is methyl 2-(2-octoxyphenyl)acetate.
What is the SMILES notation for methyl 2-(2-octoxyphenyl)acetate?
The canonical SMILES for methyl 2-(2-octoxyphenyl)acetate is CCCCCCCCOc1ccccc1CC(=O)OC.
What is the InChIKey of methyl 2-(2-octoxyphenyl)acetate?
The InChIKey is BJXGJCKGEKZHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-4-5-6-7-10-13-20-16-12-9-8-11-15(16)14-17(18)19-2/h8-9,11-12H,3-7,10,13-14H2,1-2H3.
What are the key properties of methyl 2-(2-octoxyphenyl)acetate?
methyl 2-(2-octoxyphenyl)acetate has a molecular weight of 278.39 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-octoxyphenyl)acetate is sourced from PubChem (CID 70186261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).