[(2S,3R)-2-acetamidotetradec-13-en-3-yl] acetate

C18H33NO3 — CID 10968962

IUPAC[(2S,3R)-2-acetamidotetradec-13-en-3-yl] acetate
SMILESC=CCCCCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O
InChIInChI=1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h5,15,18H,1,6-14H2,2-4H3,(H,19,20)/t15-,18+/m0/s1
InChIKeyHKCVQKQNBZLFNI-MAUKXSAKSA-N
MW311.47 g/mol
LogP4.14
Rot. Bonds13

About [(2S,3R)-2-acetamidotetradec-13-en-3-yl] acetate

[(2S,3R)-2-acetamidotetradec-13-en-3-yl] acetate (PubChem CID 10968962) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is [(2S,3R)-2-acetamidotetradec-13-en-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-2-acetamidotetradec-13-en-3-yl] acetate
PubChem CID10968962
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name[(2S,3R)-2-acetamidotetradec-13-en-3-yl] acetate
SMILESC=CCCCCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O
InChIInChI=1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h5,15,18H,1,6-14H2,2-4H3,(H,19,20)/t15-,18+/m0/s1
InChIKeyHKCVQKQNBZLFNI-MAUKXSAKSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.14
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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Related Compounds

Halaminol A acetamide
CID 10858535
[(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate
CID 11488575
[(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate
CID 44570363
[(2S,3S)-2-acetamidotetradecan-3-yl] acetate
CID 90683235
[(2R,3S)-2-acetamidododecan-3-yl] acetate
CID 101464716
N-(1-Octadecyloxymethyl-pent-4-enyl)-acetamide
CID 44280821
2-fluoro-N-[(3R,4S)-4-methoxydec-1-en-3-yl]acetamide
CID 164672156
Ethyl (2S)-2-acetamidonon-8-enoate
CID 53993646
[(2S,3R,7Z)-2-acetamidohexadeca-7,15-dien-3-yl] acetate
CID 10315030
[(2S,3R,11E)-2-acetamidohexadeca-11,15-dien-3-yl] acetate
CID 10582586
[(Z,2S,3R)-2-acetamidohexadec-11-en-3-yl] acetate
CID 10735860
[(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate
CID 10807027

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-acetamidotetradec-13-en-3-yl] acetate?
The IUPAC name of [(2S,3R)-2-acetamidotetradec-13-en-3-yl] acetate (CID 10968962) is [(2S,3R)-2-acetamidotetradec-13-en-3-yl] acetate.
What is the SMILES notation for [(2S,3R)-2-acetamidotetradec-13-en-3-yl] acetate?
The canonical SMILES for [(2S,3R)-2-acetamidotetradec-13-en-3-yl] acetate is C=CCCCCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O.
What is the InChIKey of [(2S,3R)-2-acetamidotetradec-13-en-3-yl] acetate?
The InChIKey is HKCVQKQNBZLFNI-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H33NO3/c1-5-6-7-8-9-10-11-12-13-14-18(22-17(4)21)15(2)19-16(3)20/h5,15,18H,1,6-14H2,2-4H3,(H,19,20)/t15-,18+/m0/s1.
What are the key properties of [(2S,3R)-2-acetamidotetradec-13-en-3-yl] acetate?
[(2S,3R)-2-acetamidotetradec-13-en-3-yl] acetate has a molecular weight of 311.47 g/mol, XLogP of 4.14, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-acetamidotetradec-13-en-3-yl] acetate is sourced from PubChem (CID 10968962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).