(2-acetamido-1-hydroxyoctadecan-3-yl) acetate

C22H43NO4 — CID 74051984

IUPAC(2-acetamido-1-hydroxyoctadecan-3-yl) acetate
SMILESCCCCCCCCCCCCCCCC(OC(C)=O)C(CO)NC(C)=O
InChIInChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27-20(3)26)21(18-24)23-19(2)25/h21-22,24H,4-18H2,1-3H3,(H,23,25)
InChIKeyGIMYNFALDVRKIW-UHFFFAOYSA-N
MW385.59 g/mol
LogP4.90
Rot. Bonds18

About (2-acetamido-1-hydroxyoctadecan-3-yl) acetate

(2-acetamido-1-hydroxyoctadecan-3-yl) acetate (PubChem CID 74051984) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is (2-acetamido-1-hydroxyoctadecan-3-yl) acetate.

Molecular Properties

Compound Name(2-acetamido-1-hydroxyoctadecan-3-yl) acetate
PubChem CID74051984
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Name(2-acetamido-1-hydroxyoctadecan-3-yl) acetate
SMILESCCCCCCCCCCCCCCCC(OC(C)=O)C(CO)NC(C)=O
InChIInChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27-20(3)26)21(18-24)23-19(2)25/h21-22,24H,4-18H2,1-3H3,(H,23,25)
InChIKeyGIMYNFALDVRKIW-UHFFFAOYSA-N
XLogP4.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate
CID 99651045
N-(1,3-dihydroxypentadecan-2-yl)acetamide
CID 54071291
N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]acetamide
CID 21309749
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide
CID 171461966
3-hydroxyhexadecan-4-yl acetate
CID 59845354
[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate
CID 162879731
methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate
CID 162921149
N-[(2S,3R)-1-hydroxy-3-methoxyhexadecan-2-yl]hexadecanamide
CID 139554578
(2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate
CID 15625337
1,2-dihydroxyhenicos-12-en-3-yl acetate
CID 173087659

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-1-hydroxyoctadecan-3-yl) acetate?
The IUPAC name of (2-acetamido-1-hydroxyoctadecan-3-yl) acetate (CID 74051984) is (2-acetamido-1-hydroxyoctadecan-3-yl) acetate.
What is the SMILES notation for (2-acetamido-1-hydroxyoctadecan-3-yl) acetate?
The canonical SMILES for (2-acetamido-1-hydroxyoctadecan-3-yl) acetate is CCCCCCCCCCCCCCCC(OC(C)=O)C(CO)NC(C)=O.
What is the InChIKey of (2-acetamido-1-hydroxyoctadecan-3-yl) acetate?
The InChIKey is GIMYNFALDVRKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27-20(3)26)21(18-24)23-19(2)25/h21-22,24H,4-18H2,1-3H3,(H,23,25).
What are the key properties of (2-acetamido-1-hydroxyoctadecan-3-yl) acetate?
(2-acetamido-1-hydroxyoctadecan-3-yl) acetate has a molecular weight of 385.59 g/mol, XLogP of 4.90, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-1-hydroxyoctadecan-3-yl) acetate is sourced from PubChem (CID 74051984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).