(12-acetamido-3-methyldodec-5-en-2-yl) acetate

C17H31NO3 — CID 91298865

IUPAC(12-acetamido-3-methyldodec-5-en-2-yl) acetate
SMILESCC(=O)NCCCCCCC=CCC(C)C(C)OC(C)=O
InChIInChI=1S/C17H31NO3/c1-14(15(2)21-17(4)20)12-10-8-6-5-7-9-11-13-18-16(3)19/h8,10,14-15H,5-7,9,11-13H2,1-4H3,(H,18,19)
InChIKeyBXVCOFSFHOVLAD-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.61
Rot. Bonds11

About (12-acetamido-3-methyldodec-5-en-2-yl) acetate

(12-acetamido-3-methyldodec-5-en-2-yl) acetate (PubChem CID 91298865) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is (12-acetamido-3-methyldodec-5-en-2-yl) acetate.

Molecular Properties

Compound Name(12-acetamido-3-methyldodec-5-en-2-yl) acetate
PubChem CID91298865
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name(12-acetamido-3-methyldodec-5-en-2-yl) acetate
SMILESCC(=O)NCCCCCCC=CCC(C)C(C)OC(C)=O
InChIInChI=1S/C17H31NO3/c1-14(15(2)21-17(4)20)12-10-8-6-5-7-9-11-13-18-16(3)19/h8,10,14-15H,5-7,9,11-13H2,1-4H3,(H,18,19)
InChIKeyBXVCOFSFHOVLAD-UHFFFAOYSA-N
XLogP3.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (12-acetamido-3-methyldodec-5-en-2-yl) acetate?
The IUPAC name of (12-acetamido-3-methyldodec-5-en-2-yl) acetate (CID 91298865) is (12-acetamido-3-methyldodec-5-en-2-yl) acetate.
What is the SMILES notation for (12-acetamido-3-methyldodec-5-en-2-yl) acetate?
The canonical SMILES for (12-acetamido-3-methyldodec-5-en-2-yl) acetate is CC(=O)NCCCCCCC=CCC(C)C(C)OC(C)=O.
What is the InChIKey of (12-acetamido-3-methyldodec-5-en-2-yl) acetate?
The InChIKey is BXVCOFSFHOVLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-14(15(2)21-17(4)20)12-10-8-6-5-7-9-11-13-18-16(3)19/h8,10,14-15H,5-7,9,11-13H2,1-4H3,(H,18,19).
What are the key properties of (12-acetamido-3-methyldodec-5-en-2-yl) acetate?
(12-acetamido-3-methyldodec-5-en-2-yl) acetate has a molecular weight of 297.44 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12-acetamido-3-methyldodec-5-en-2-yl) acetate is sourced from PubChem (CID 91298865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).