[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] acetate

C27H49NO6 — CID 91399901

IUPAC[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] acetate
SMILESCCCCCCCCCCCCCC=CC(OC(C)=O)C(COC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H49NO6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(33-23(3)30)24(21-32-22(2)29)28-26(31)34-27(4,5)6/h19-20,24-25H,7-18,21H2,1-6H3,(H,28,31)
InChIKeyTYTIDFBNRALABI-UHFFFAOYSA-N
MW483.69 g/mol
LogP6.63
Rot. Bonds18

About [3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] acetate

[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] acetate (PubChem CID 91399901) has the molecular formula C27H49NO6 and a molecular weight of 483.69 g/mol. Its IUPAC name is [3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] acetate
PubChem CID91399901
Molecular FormulaC27H49NO6
Molecular Weight483.69 g/mol
Exact Mass483.36
IUPAC Name[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] acetate
SMILESCCCCCCCCCCCCCC=CC(OC(C)=O)C(COC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H49NO6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(33-23(3)30)24(21-32-22(2)29)28-26(31)34-27(4,5)6/h19-20,24-25H,7-18,21H2,1-6H3,(H,28,31)
InChIKeyTYTIDFBNRALABI-UHFFFAOYSA-N
XLogP6.63
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] acetate?
The IUPAC name of [3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] acetate (CID 91399901) is [3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] acetate is CCCCCCCCCCCCCC=CC(OC(C)=O)C(COC(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of [3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] acetate?
The InChIKey is TYTIDFBNRALABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(33-23(3)30)24(21-32-22(2)29)28-26(31)34-27(4,5)6/h19-20,24-25H,7-18,21H2,1-6H3,(H,28,31).
What are the key properties of [3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] acetate?
[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] acetate has a molecular weight of 483.69 g/mol, XLogP of 6.63, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enyl] acetate is sourced from PubChem (CID 91399901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).