[(2S,3S)-2-acetamidotetradecan-3-yl] acetate

C18H35NO3 — CID 90683235

IUPAC[(2S,3S)-2-acetamidotetradecan-3-yl] acetate
SMILESCCCCCCCCCCC[C@H](OC(C)=O)[C@H](C)NC(C)=O
InChIInChI=1S/C18H35NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h15,18H,5-14H2,1-4H3,(H,19,20)/t15-,18-/m0/s1
InChIKeyLHTFDJUSHWHGTR-YJBOKZPZSA-N
MW313.48 g/mol
LogP4.36
Rot. Bonds13

About [(2S,3S)-2-acetamidotetradecan-3-yl] acetate

[(2S,3S)-2-acetamidotetradecan-3-yl] acetate (PubChem CID 90683235) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is [(2S,3S)-2-acetamidotetradecan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-acetamidotetradecan-3-yl] acetate
PubChem CID90683235
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name[(2S,3S)-2-acetamidotetradecan-3-yl] acetate
SMILESCCCCCCCCCCC[C@H](OC(C)=O)[C@H](C)NC(C)=O
InChIInChI=1S/C18H35NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h15,18H,5-14H2,1-4H3,(H,19,20)/t15-,18-/m0/s1
InChIKeyLHTFDJUSHWHGTR-YJBOKZPZSA-N
XLogP4.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-acetamidotetradecan-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-acetamidotetradecan-3-yl] acetate (CID 90683235) is [(2S,3S)-2-acetamidotetradecan-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-acetamidotetradecan-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-acetamidotetradecan-3-yl] acetate is CCCCCCCCCCC[C@H](OC(C)=O)[C@H](C)NC(C)=O.
What is the InChIKey of [(2S,3S)-2-acetamidotetradecan-3-yl] acetate?
The InChIKey is LHTFDJUSHWHGTR-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H35NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h15,18H,5-14H2,1-4H3,(H,19,20)/t15-,18-/m0/s1.
What are the key properties of [(2S,3S)-2-acetamidotetradecan-3-yl] acetate?
[(2S,3S)-2-acetamidotetradecan-3-yl] acetate has a molecular weight of 313.48 g/mol, XLogP of 4.36, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-acetamidotetradecan-3-yl] acetate is sourced from PubChem (CID 90683235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).