3-methoxy-2-methylprop-1-ene;nonyl 2-phenoxyacetate

C22H36O4 — CID 144950944

IUPAC3-methoxy-2-methylprop-1-ene;nonyl 2-phenoxyacetate
SMILESC=C(C)COC.CCCCCCCCCOC(=O)COc1ccccc1
InChIInChI=1S/C17H26O3.C5H10O/c1-2-3-4-5-6-7-11-14-19-17(18)15-20-16-12-9-8-10-13-16;1-5(2)4-6-3/h8-10,12-13H,2-7,11,14-15H2,1H3;1,4H2,2-3H3
InChIKeySDKWYAKEWCOIIB-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.57
Rot. Bonds13

About 3-methoxy-2-methylprop-1-ene;nonyl 2-phenoxyacetate

3-methoxy-2-methylprop-1-ene;nonyl 2-phenoxyacetate (PubChem CID 144950944) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 3-methoxy-2-methylprop-1-ene;nonyl 2-phenoxyacetate.

Molecular Properties

Compound Name3-methoxy-2-methylprop-1-ene;nonyl 2-phenoxyacetate
PubChem CID144950944
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name3-methoxy-2-methylprop-1-ene;nonyl 2-phenoxyacetate
SMILESC=C(C)COC.CCCCCCCCCOC(=O)COc1ccccc1
InChIInChI=1S/C17H26O3.C5H10O/c1-2-3-4-5-6-7-11-14-19-17(18)15-20-16-12-9-8-10-13-16;1-5(2)4-6-3/h8-10,12-13H,2-7,11,14-15H2,1H3;1,4H2,2-3H3
InChIKeySDKWYAKEWCOIIB-UHFFFAOYSA-N
XLogP5.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonyl 2-(4-chlorophenoxy)acetate
CID 91742043
butyl 2-(2-phenoxyethoxy)acetate
CID 54941982
pentoxybenzene;undecane
CID 174778179
ethene;nonoxybenzene;sulfane
CID 174919596
dodecoxybenzene;ethene;hydrate
CID 174804981
acetic acid;butoxybenzene
CID 162338086
2-phenoxyethyl pentadecanoate
CID 21424175
2-phenoxyethyl undecanoate
CID 54508523
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
CID 91710114
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene
CID 163663729

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methylprop-1-ene;nonyl 2-phenoxyacetate?
The IUPAC name of 3-methoxy-2-methylprop-1-ene;nonyl 2-phenoxyacetate (CID 144950944) is 3-methoxy-2-methylprop-1-ene;nonyl 2-phenoxyacetate.
What is the SMILES notation for 3-methoxy-2-methylprop-1-ene;nonyl 2-phenoxyacetate?
The canonical SMILES for 3-methoxy-2-methylprop-1-ene;nonyl 2-phenoxyacetate is C=C(C)COC.CCCCCCCCCOC(=O)COc1ccccc1.
What is the InChIKey of 3-methoxy-2-methylprop-1-ene;nonyl 2-phenoxyacetate?
The InChIKey is SDKWYAKEWCOIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3.C5H10O/c1-2-3-4-5-6-7-11-14-19-17(18)15-20-16-12-9-8-10-13-16;1-5(2)4-6-3/h8-10,12-13H,2-7,11,14-15H2,1H3;1,4H2,2-3H3.
What are the key properties of 3-methoxy-2-methylprop-1-ene;nonyl 2-phenoxyacetate?
3-methoxy-2-methylprop-1-ene;nonyl 2-phenoxyacetate has a molecular weight of 364.53 g/mol, XLogP of 5.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methylprop-1-ene;nonyl 2-phenoxyacetate is sourced from PubChem (CID 144950944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).