methyl 2-[5-[8-(3-oxopropyl)dodecyl]furan-2-yl]acetate

C22H36O4 — CID 10428884

IUPACmethyl 2-[5-[8-(3-oxopropyl)dodecyl]furan-2-yl]acetate
SMILESCCCCC(CCC=O)CCCCCCCc1ccc(CC(=O)OC)o1
InChIInChI=1S/C22H36O4/c1-3-4-11-19(13-10-17-23)12-8-6-5-7-9-14-20-15-16-21(26-20)18-22(24)25-2/h15-17,19H,3-14,18H2,1-2H3
InChIKeyCZTVQWDSMYFZBS-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.66
Rot. Bonds16

About methyl 2-[5-[8-(3-oxopropyl)dodecyl]furan-2-yl]acetate

methyl 2-[5-[8-(3-oxopropyl)dodecyl]furan-2-yl]acetate (PubChem CID 10428884) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is methyl 2-[5-[8-(3-oxopropyl)dodecyl]furan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[8-(3-oxopropyl)dodecyl]furan-2-yl]acetate
PubChem CID10428884
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namemethyl 2-[5-[8-(3-oxopropyl)dodecyl]furan-2-yl]acetate
SMILESCCCCC(CCC=O)CCCCCCCc1ccc(CC(=O)OC)o1
InChIInChI=1S/C22H36O4/c1-3-4-11-19(13-10-17-23)12-8-6-5-7-9-14-20-15-16-21(26-20)18-22(24)25-2/h15-17,19H,3-14,18H2,1-2H3
InChIKeyCZTVQWDSMYFZBS-UHFFFAOYSA-N
XLogP5.66
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Resmethrin
CID 5053
Bioresmethrin
CID 162381
2-Heptylfuran
CID 19603
Furfuryl methyl ketone
CID 228583
(+)-Cismethrin
CID 12708735
1-(3-Furyl)-4-methyl-1-pentanone
CID 68381
Avocadenofuran
CID 6857792
Isobutyl-2-furanpropionate
CID 7733
Ethyl 2-phenyl-3-furoate
CID 62007
Isoamyl 3-(2-furan)propionate
CID 538506
3-(5-Methyl-2-furyl)butanal
CID 3578033
2-Decylfuran
CID 12762300

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[8-(3-oxopropyl)dodecyl]furan-2-yl]acetate?
The IUPAC name of methyl 2-[5-[8-(3-oxopropyl)dodecyl]furan-2-yl]acetate (CID 10428884) is methyl 2-[5-[8-(3-oxopropyl)dodecyl]furan-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[8-(3-oxopropyl)dodecyl]furan-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[8-(3-oxopropyl)dodecyl]furan-2-yl]acetate is CCCCC(CCC=O)CCCCCCCc1ccc(CC(=O)OC)o1.
What is the InChIKey of methyl 2-[5-[8-(3-oxopropyl)dodecyl]furan-2-yl]acetate?
The InChIKey is CZTVQWDSMYFZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-4-11-19(13-10-17-23)12-8-6-5-7-9-14-20-15-16-21(26-20)18-22(24)25-2/h15-17,19H,3-14,18H2,1-2H3.
What are the key properties of methyl 2-[5-[8-(3-oxopropyl)dodecyl]furan-2-yl]acetate?
methyl 2-[5-[8-(3-oxopropyl)dodecyl]furan-2-yl]acetate has a molecular weight of 364.53 g/mol, XLogP of 5.66, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[8-(3-oxopropyl)dodecyl]furan-2-yl]acetate is sourced from PubChem (CID 10428884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).