3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate

C26H49NO4 — CID 11374052

IUPAC3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate
SMILESCCCCCC/C=C/CCCCCC(C)C(=O)OC(C)C(C)OC(=O)C(C)CN(C)C
InChIInChI=1S/C26H49NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-21(2)25(28)30-23(4)24(5)31-26(29)22(3)20-27(6)7/h13-14,21-24H,8-12,15-20H2,1-7H3/b14-13+
InChIKeyXSBWKSUCGUCFLT-BUHFOSPRSA-N
MW439.68 g/mol
LogP6.16
Rot. Bonds18

About 3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate

3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate (PubChem CID 11374052) has the molecular formula C26H49NO4 and a molecular weight of 439.68 g/mol. Its IUPAC name is 3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate.

Molecular Properties

Compound Name3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate
PubChem CID11374052
Molecular FormulaC26H49NO4
Molecular Weight439.68 g/mol
Exact Mass439.37
IUPAC Name3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate
SMILESCCCCCC/C=C/CCCCCC(C)C(=O)OC(C)C(C)OC(=O)C(C)CN(C)C
InChIInChI=1S/C26H49NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-21(2)25(28)30-23(4)24(5)31-26(29)22(3)20-27(6)7/h13-14,21-24H,8-12,15-20H2,1-7H3/b14-13+
InChIKeyXSBWKSUCGUCFLT-BUHFOSPRSA-N
XLogP6.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.68
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate
CID 11397838
(E)-2-methyloctadec-9-enamide
CID 19371032
20-[(dimethylamino)methyl]octatriaconta-9,29-dien-19-yl carbamate
CID 154144379
[1,4-bis(dimethylamino)-3-octadec-9-enoyloxybutan-2-yl] octadec-9-enoate
CID 76724276
nitro (Z)-2-methyloctadec-9-enoate
CID 174696597
2-methylicosa-11,14-dienamide
CID 175746328
(Z,2S)-2-methyloctadec-9-enoyl chloride
CID 129408802
(Z)-1-(dimethylamino)icos-11-en-2-ol
CID 90344729
1-(dimethylamino)propan-2-yl (Z)-2-(2-ethylhexyl)hexadec-9-enoate
CID 175625014
[(6Z,9Z,29Z,32Z)-20-[(dimethylamino)methyl]octatriaconta-6,9,29,32-tetraen-19-yl] carbamate
CID 140539187
octadecan-2-yl 2-methylnonadecanoate
CID 58960721
diethyl 2-octadec-9-en-2-ylpropanedioate
CID 54244861

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate?
The IUPAC name of 3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate (CID 11374052) is 3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate.
What is the SMILES notation for 3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate?
The canonical SMILES for 3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate is CCCCCC/C=C/CCCCCC(C)C(=O)OC(C)C(C)OC(=O)C(C)CN(C)C.
What is the InChIKey of 3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate?
The InChIKey is XSBWKSUCGUCFLT-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H49NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-21(2)25(28)30-23(4)24(5)31-26(29)22(3)20-27(6)7/h13-14,21-24H,8-12,15-20H2,1-7H3/b14-13+.
What are the key properties of 3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate?
3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate has a molecular weight of 439.68 g/mol, XLogP of 6.16, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)-2-methylpropanoyl]oxybutan-2-yl (E)-2-methylpentadec-8-enoate is sourced from PubChem (CID 11374052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).