cyclododecyl 4-acetamidobenzoate

C21H31NO3 — CID 3973983

IUPACcyclododecyl 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OC2CCCCCCCCCCC2)cc1
InChIInChI=1S/C21H31NO3/c1-17(23)22-19-15-13-18(14-16-19)21(24)25-20-11-9-7-5-3-2-4-6-8-10-12-20/h13-16,20H,2-12H2,1H3,(H,22,23)
InChIKeyNMQRQUZOKVPQAY-UHFFFAOYSA-N
MW345.48 g/mol
LogP5.48
Rot. Bonds3

About cyclododecyl 4-acetamidobenzoate

cyclododecyl 4-acetamidobenzoate (PubChem CID 3973983) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is cyclododecyl 4-acetamidobenzoate.

Molecular Properties

Compound Namecyclododecyl 4-acetamidobenzoate
PubChem CID3973983
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Namecyclododecyl 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OC2CCCCCCCCCCC2)cc1
InChIInChI=1S/C21H31NO3/c1-17(23)22-19-15-13-18(14-16-19)21(24)25-20-11-9-7-5-3-2-4-6-8-10-12-20/h13-16,20H,2-12H2,1H3,(H,22,23)
InChIKeyNMQRQUZOKVPQAY-UHFFFAOYSA-N
XLogP5.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.48
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclohexyl 4-(dimethylcarbamoylamino)benzoate
CID 110443782
cyclohexyl 4-[(2-aminoacetyl)amino]benzoate
CID 110459441
cyclohexyl 4-[(4-fluorobenzoyl)amino]benzoate
CID 17128629
cyclohexyl 4-(3-methylbutanoylamino)benzoate
CID 17128664
cyclohexyl 4-[(4-chlorobenzoyl)amino]benzoate
CID 17128630
cyclohexyl 4-(pyridine-4-carbonylamino)benzoate
CID 719338
cyclohexyl 4-[(2-phenylacetyl)amino]benzoate
CID 682571
cyclohexyl 4-[(3,4-dimethoxybenzoyl)amino]benzoate
CID 985959
cyclohexyl 4-[(4-propoxybenzoyl)amino]benzoate
CID 17128650
cyclohexyl 4-[[2-(4-methoxyphenoxy)acetyl]amino]benzoate
CID 17128736
cycloheptyl 4-(2-hydroxyethylamino)benzoate
CID 61304114
cyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate
CID 19203455

Frequently Asked Questions

What is the IUPAC name of cyclododecyl 4-acetamidobenzoate?
The IUPAC name of cyclododecyl 4-acetamidobenzoate (CID 3973983) is cyclododecyl 4-acetamidobenzoate.
What is the SMILES notation for cyclododecyl 4-acetamidobenzoate?
The canonical SMILES for cyclododecyl 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OC2CCCCCCCCCCC2)cc1.
What is the InChIKey of cyclododecyl 4-acetamidobenzoate?
The InChIKey is NMQRQUZOKVPQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-17(23)22-19-15-13-18(14-16-19)21(24)25-20-11-9-7-5-3-2-4-6-8-10-12-20/h13-16,20H,2-12H2,1H3,(H,22,23).
What are the key properties of cyclododecyl 4-acetamidobenzoate?
cyclododecyl 4-acetamidobenzoate has a molecular weight of 345.48 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecyl 4-acetamidobenzoate is sourced from PubChem (CID 3973983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).