cyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate

C23H34O5 — CID 10023300

IUPACcyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate
SMILESCOc1ccc(C(=O)C(=O)OCC2CCCCCCCCCCC2)c(OC)c1
InChIInChI=1S/C23H34O5/c1-26-19-14-15-20(21(16-19)27-2)22(24)23(25)28-17-18-12-10-8-6-4-3-5-7-9-11-13-18/h14-16,18H,3-13,17H2,1-2H3
InChIKeyUKTWUJDRMYVHAY-UHFFFAOYSA-N
MW390.52 g/mol
LogP5.35
Rot. Bonds6

About cyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate

cyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate (PubChem CID 10023300) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is cyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Namecyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate
PubChem CID10023300
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Namecyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate
SMILESCOc1ccc(C(=O)C(=O)OCC2CCCCCCCCCCC2)c(OC)c1
InChIInChI=1S/C23H34O5/c1-26-19-14-15-20(21(16-19)27-2)22(24)23(25)28-17-18-12-10-8-6-4-3-5-7-9-11-13-18/h14-16,18H,3-13,17H2,1-2H3
InChIKeyUKTWUJDRMYVHAY-UHFFFAOYSA-N
XLogP5.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 159051946
CID 159051946
cyclopentylmethyl 2-amino-3,5-dimethoxybenzoate
CID 115604510
1-(2-bromo-4-methoxyphenyl)-2-cyclohexylethanone
CID 54920032
tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate
CID 102421540
N-(2-bromoethyl)-N-cyclopentyl-2,4-dimethoxybenzamide
CID 80652711
N-[(3-aminocyclohexyl)methyl]-2,4-dimethoxybenzamide
CID 106123339
2,4-dimethoxybenzoate
CID 6947027
1-(2,4-dimethoxyphenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione
CID 14018354
(2,4-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403188
[2-(bromomethyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 80659839
2-cyclohexyloxy-4-methoxybenzoic acid
CID 61269041
N-[(3-chlorocyclohexyl)methyl]-2,4-dimethoxybenzamide
CID 106132134

Frequently Asked Questions

What is the IUPAC name of cyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate?
The IUPAC name of cyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate (CID 10023300) is cyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate.
What is the SMILES notation for cyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate?
The canonical SMILES for cyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate is COc1ccc(C(=O)C(=O)OCC2CCCCCCCCCCC2)c(OC)c1.
What is the InChIKey of cyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate?
The InChIKey is UKTWUJDRMYVHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-26-19-14-15-20(21(16-19)27-2)22(24)23(25)28-17-18-12-10-8-6-4-3-5-7-9-11-13-18/h14-16,18H,3-13,17H2,1-2H3.
What are the key properties of cyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate?
cyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate has a molecular weight of 390.52 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 10023300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).