(2-acetamido-3-acetyloxy-9-methyloctadeca-4,8-dienyl) acetate

C25H43NO5 — CID 72792142

IUPAC(2-acetamido-3-acetyloxy-9-methyloctadeca-4,8-dienyl) acetate
SMILESCCCCCCCCCC(C)=CCCC=CC(OC(C)=O)C(COC(C)=O)NC(C)=O
InChIInChI=1S/C25H43NO5/c1-6-7-8-9-10-11-13-16-20(2)17-14-12-15-18-25(31-23(5)29)24(26-21(3)27)19-30-22(4)28/h15,17-18,24-25H,6-14,16,19H2,1-5H3,(H,26,27)
InChIKeyRSJZXCLCBGAFCY-UHFFFAOYSA-N
MW437.62 g/mol
LogP5.41
Rot. Bonds17

About (2-acetamido-3-acetyloxy-9-methyloctadeca-4,8-dienyl) acetate

(2-acetamido-3-acetyloxy-9-methyloctadeca-4,8-dienyl) acetate (PubChem CID 72792142) has the molecular formula C25H43NO5 and a molecular weight of 437.62 g/mol. Its IUPAC name is (2-acetamido-3-acetyloxy-9-methyloctadeca-4,8-dienyl) acetate.

Molecular Properties

Compound Name(2-acetamido-3-acetyloxy-9-methyloctadeca-4,8-dienyl) acetate
PubChem CID72792142
Molecular FormulaC25H43NO5
Molecular Weight437.62 g/mol
Exact Mass437.31
IUPAC Name(2-acetamido-3-acetyloxy-9-methyloctadeca-4,8-dienyl) acetate
SMILESCCCCCCCCCC(C)=CCCC=CC(OC(C)=O)C(COC(C)=O)NC(C)=O
InChIInChI=1S/C25H43NO5/c1-6-7-8-9-10-11-13-16-20(2)17-14-12-15-18-25(31-23(5)29)24(26-21(3)27)19-30-22(4)28/h15,17-18,24-25H,6-14,16,19H2,1-5H3,(H,26,27)
InChIKeyRSJZXCLCBGAFCY-UHFFFAOYSA-N
XLogP5.41
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Triacetylsphingosine
CID 9888664
1-O-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-N-acetylsphingosine
CID 71768161
[(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate
CID 13395628
(2-Acetamido-3-acetyloxyoctadec-4-enyl) acetate
CID 538241
2-Acetamido-1,3-diacetoxy-4,8,10-octadecatriene
CID 129725879
2-Acetamido-1,3-diacetoxy-4,15-docosadiene
CID 129725920
2-Acetamido-1,3-diacetoxy-9-methyl-4,8,10-octadeca-triene
CID 129725947
[(1S,4R)-5-[4-[acetyl-[(2R,5S)-2,5-diacetyloxycyclopent-3-en-1-yl]amino]but-2-enylamino]-4-acetyloxycyclopent-2-en-1-yl] acetate
CID 135007306
N-[(4S,5R)-2,2-dimethyl-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide
CID 139181555
[(2S,3R,7Z)-2-acetamidohexadeca-7,15-dien-3-yl] acetate
CID 10315030
Acetamide, N-[(1S,2R,3E)-2-(acetyloxy)-1-[(acetyloxy)methyl]-3-heptadecenyl]-
CID 5363569
[(Z,2R,3R)-2-acetamido-3-acetyloxytetradec-7-enyl] acetate
CID 10642857

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-3-acetyloxy-9-methyloctadeca-4,8-dienyl) acetate?
The IUPAC name of (2-acetamido-3-acetyloxy-9-methyloctadeca-4,8-dienyl) acetate (CID 72792142) is (2-acetamido-3-acetyloxy-9-methyloctadeca-4,8-dienyl) acetate.
What is the SMILES notation for (2-acetamido-3-acetyloxy-9-methyloctadeca-4,8-dienyl) acetate?
The canonical SMILES for (2-acetamido-3-acetyloxy-9-methyloctadeca-4,8-dienyl) acetate is CCCCCCCCCC(C)=CCCC=CC(OC(C)=O)C(COC(C)=O)NC(C)=O.
What is the InChIKey of (2-acetamido-3-acetyloxy-9-methyloctadeca-4,8-dienyl) acetate?
The InChIKey is RSJZXCLCBGAFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO5/c1-6-7-8-9-10-11-13-16-20(2)17-14-12-15-18-25(31-23(5)29)24(26-21(3)27)19-30-22(4)28/h15,17-18,24-25H,6-14,16,19H2,1-5H3,(H,26,27).
What are the key properties of (2-acetamido-3-acetyloxy-9-methyloctadeca-4,8-dienyl) acetate?
(2-acetamido-3-acetyloxy-9-methyloctadeca-4,8-dienyl) acetate has a molecular weight of 437.62 g/mol, XLogP of 5.41, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-3-acetyloxy-9-methyloctadeca-4,8-dienyl) acetate is sourced from PubChem (CID 72792142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).