octan-2-yl 4-acetamidobenzoate

C17H25NO3 — CID 102596170

IUPACoctan-2-yl 4-acetamidobenzoate
SMILESCCCCCCC(C)OC(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C17H25NO3/c1-4-5-6-7-8-13(2)21-17(20)15-9-11-16(12-10-15)18-14(3)19/h9-13H,4-8H2,1-3H3,(H,18,19)
InChIKeyJRUJGIUHTNWISB-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.16
Rot. Bonds8

About octan-2-yl 4-acetamidobenzoate

octan-2-yl 4-acetamidobenzoate (PubChem CID 102596170) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is octan-2-yl 4-acetamidobenzoate.

Molecular Properties

Compound Nameoctan-2-yl 4-acetamidobenzoate
PubChem CID102596170
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nameoctan-2-yl 4-acetamidobenzoate
SMILESCCCCCCC(C)OC(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C17H25NO3/c1-4-5-6-7-8-13(2)21-17(20)15-9-11-16(12-10-15)18-14(3)19/h9-13H,4-8H2,1-3H3,(H,18,19)
InChIKeyJRUJGIUHTNWISB-UHFFFAOYSA-N
XLogP4.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
octan-2-yl 4-cyanobenzoate
CID 582576
[(2R)-nonan-2-yl] 4-ethynylbenzoate
CID 13008221
6-hexoxyhexan-2-yl 4-hydroxybenzoate
CID 160563411
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
CID 139602078

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4-acetamidobenzoate?
The IUPAC name of octan-2-yl 4-acetamidobenzoate (CID 102596170) is octan-2-yl 4-acetamidobenzoate.
What is the SMILES notation for octan-2-yl 4-acetamidobenzoate?
The canonical SMILES for octan-2-yl 4-acetamidobenzoate is CCCCCCC(C)OC(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of octan-2-yl 4-acetamidobenzoate?
The InChIKey is JRUJGIUHTNWISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-5-6-7-8-13(2)21-17(20)15-9-11-16(12-10-15)18-14(3)19/h9-13H,4-8H2,1-3H3,(H,18,19).
What are the key properties of octan-2-yl 4-acetamidobenzoate?
octan-2-yl 4-acetamidobenzoate has a molecular weight of 291.39 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4-acetamidobenzoate is sourced from PubChem (CID 102596170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).