[(2R,3S)-2-acetamidododecan-3-yl] acetate

C16H31NO3 — CID 101464716

IUPAC[(2R,3S)-2-acetamidododecan-3-yl] acetate
SMILESCCCCCCCCC[C@H](OC(C)=O)[C@@H](C)NC(C)=O
InChIInChI=1S/C16H31NO3/c1-5-6-7-8-9-10-11-12-16(20-15(4)19)13(2)17-14(3)18/h13,16H,5-12H2,1-4H3,(H,17,18)/t13-,16+/m1/s1
InChIKeyTUQIUNWHHVJPHY-CJNGLKHVSA-N
MW285.43 g/mol
LogP3.58
Rot. Bonds11

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

[(2R,3S)-2-acetamidododecan-3-yl] acetate (PubChem CID 101464716) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is [(2R,3S)-2-acetamidododecan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-acetamidododecan-3-yl] acetate
PubChem CID101464716
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name[(2R,3S)-2-acetamidododecan-3-yl] acetate
SMILESCCCCCCCCC[C@H](OC(C)=O)[C@@H](C)NC(C)=O
InChIInChI=1S/C16H31NO3/c1-5-6-7-8-9-10-11-12-16(20-15(4)19)13(2)17-14(3)18/h13,16H,5-12H2,1-4H3,(H,17,18)/t13-,16+/m1/s1
InChIKeyTUQIUNWHHVJPHY-CJNGLKHVSA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.58
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

Ceramide NS Dilaurate
CID 73425527
Tetraacetylphytosphingosine
CID 10972946
Diacetyl Halaminol A
CID 10968962
[(2S,3S)-2-acetamidotetradecan-3-yl] acetate
CID 90683235
[(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate
CID 10807027
[(2S,3R)-2-acetamidotetradecan-3-yl] acetate
CID 21637948
(1S,2S)-2-Acetamidocyclohexyl acetate
CID 398086
2-(Pentadecanoylamino)hexadecyl pentadecanoate
CID 44322311
2-(Pentadecanoylamino)hexadecyl heptanoate
CID 44322362
2-(Heptanoylamino)hexadecyl heptanoate
CID 44322422
[(2R,3S,16S,17R)-2,17-diacetamido-16-acetyloxyoctadecan-3-yl] acetate
CID 177371031
[(2R,3S)-2-formamidododecan-3-yl] acetate
CID 44127536

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-acetamidododecan-3-yl] acetate?
The IUPAC name of [(2R,3S)-2-acetamidododecan-3-yl] acetate (CID 101464716) is [(2R,3S)-2-acetamidododecan-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-acetamidododecan-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2-acetamidododecan-3-yl] acetate is CCCCCCCCC[C@H](OC(C)=O)[C@@H](C)NC(C)=O.
What is the InChIKey of [(2R,3S)-2-acetamidododecan-3-yl] acetate?
The InChIKey is TUQIUNWHHVJPHY-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H31NO3/c1-5-6-7-8-9-10-11-12-16(20-15(4)19)13(2)17-14(3)18/h13,16H,5-12H2,1-4H3,(H,17,18)/t13-,16+/m1/s1.
What are the key properties of [(2R,3S)-2-acetamidododecan-3-yl] acetate?
[(2R,3S)-2-acetamidododecan-3-yl] acetate has a molecular weight of 285.43 g/mol, XLogP of 3.58, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-acetamidododecan-3-yl] acetate is sourced from PubChem (CID 101464716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).