methyl 2-[4-(2-oxopropyl)phenoxy]octanoate

C18H26O4 — CID 139655960

IUPACmethyl 2-[4-(2-oxopropyl)phenoxy]octanoate
SMILESCCCCCCC(Oc1ccc(CC(C)=O)cc1)C(=O)OC
InChIInChI=1S/C18H26O4/c1-4-5-6-7-8-17(18(20)21-3)22-16-11-9-15(10-12-16)13-14(2)19/h9-12,17H,4-8,13H2,1-3H3
InChIKeyRKMCORNHADPTFJ-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.71
Rot. Bonds10

About methyl 2-[4-(2-oxopropyl)phenoxy]octanoate

methyl 2-[4-(2-oxopropyl)phenoxy]octanoate (PubChem CID 139655960) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is methyl 2-[4-(2-oxopropyl)phenoxy]octanoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-oxopropyl)phenoxy]octanoate
PubChem CID139655960
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namemethyl 2-[4-(2-oxopropyl)phenoxy]octanoate
SMILESCCCCCCC(Oc1ccc(CC(C)=O)cc1)C(=O)OC
InChIInChI=1S/C18H26O4/c1-4-5-6-7-8-17(18(20)21-3)22-16-11-9-15(10-12-16)13-14(2)19/h9-12,17H,4-8,13H2,1-3H3
InChIKeyRKMCORNHADPTFJ-UHFFFAOYSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(4-acetamidophenoxy)tetradecanoate
CID 98093426
methyl 2-(4-nitrophenoxy)dodecanoate
CID 67897730
ethyl 2-phenoxydecanoate
CID 101000092
methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate
CID 146594128
methyl 2-(4-chlorophenoxy)pentanoate
CID 15744144
ethyl 2-[4-(2-acetamidoethyl)phenoxy]hexanoate
CID 23471007
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822
methyl 2-anthracen-1-yloxypentadecanoate
CID 175607148
methyl 2-anthracen-1-yloxyhexadecanoate
CID 175607188
4-(1-carboxydecoxy)benzoic acid
CID 23304106
methyl 2-methoxyheptanoate
CID 87952097
2-(4-heptan-2-yloxyphenyl)acetyl chloride
CID 162023754

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-oxopropyl)phenoxy]octanoate?
The IUPAC name of methyl 2-[4-(2-oxopropyl)phenoxy]octanoate (CID 139655960) is methyl 2-[4-(2-oxopropyl)phenoxy]octanoate.
What is the SMILES notation for methyl 2-[4-(2-oxopropyl)phenoxy]octanoate?
The canonical SMILES for methyl 2-[4-(2-oxopropyl)phenoxy]octanoate is CCCCCCC(Oc1ccc(CC(C)=O)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[4-(2-oxopropyl)phenoxy]octanoate?
The InChIKey is RKMCORNHADPTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-5-6-7-8-17(18(20)21-3)22-16-11-9-15(10-12-16)13-14(2)19/h9-12,17H,4-8,13H2,1-3H3.
What are the key properties of methyl 2-[4-(2-oxopropyl)phenoxy]octanoate?
methyl 2-[4-(2-oxopropyl)phenoxy]octanoate has a molecular weight of 306.40 g/mol, XLogP of 3.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-oxopropyl)phenoxy]octanoate is sourced from PubChem (CID 139655960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).