methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate

C28H53NO4 — CID 123754215

IUPACmethyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate
SMILESCCCCCC=CCC=CCCCCCCCCOCC(COCCCC(=O)OC)N(C)C
InChIInChI=1S/C28H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-25-27(29(2)3)26-33-24-21-22-28(30)31-4/h9-10,12-13,27H,5-8,11,14-26H2,1-4H3
InChIKeyRBGUZWYJBFOEHT-UHFFFAOYSA-N
MW467.74 g/mol
LogP6.72
Rot. Bonds24

About methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate

methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate (PubChem CID 123754215) has the molecular formula C28H53NO4 and a molecular weight of 467.74 g/mol. Its IUPAC name is methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate
PubChem CID123754215
Molecular FormulaC28H53NO4
Molecular Weight467.74 g/mol
Exact Mass467.40
IUPAC Namemethyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate
SMILESCCCCCC=CCC=CCCCCCCCCOCC(COCCCC(=O)OC)N(C)C
InChIInChI=1S/C28H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-25-27(29(2)3)26-33-24-21-22-28(30)31-4/h9-10,12-13,27H,5-8,11,14-26H2,1-4H3
InChIKeyRBGUZWYJBFOEHT-UHFFFAOYSA-N
XLogP6.72
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 56.72
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'}

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Related Compounds

methyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate
CID 71765826
1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 90455974
(2S)-1-[(13Z,16Z)-docosa-13,16-dienoxy]-3-hexoxy-N,N-dimethylpropan-2-amine;(2S)-1-[(Z)-docos-13-enoxy]-3-hexoxy-N,N-dimethylpropan-2-amine
CID 174223375
1-hexoxy-3-[(11Z,14Z)-icosa-11,14-dienoxy]-N,N-dimethylpropan-2-amine
CID 130205887
(2R)-1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766863
(2S)-N,N-dimethyl-1-nonoxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766865
ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate
CID 168947716
undec-2-enyl 6-[2-(dimethylamino)-3-hexoxypropoxy]hexanoate
CID 123199410
undec-2-enyl 6-[2-(dimethylamino)-3-octoxypropoxy]hexanoate
CID 123624103
[(Z)-undec-2-enyl] 6-[3-decoxy-2-(dimethylamino)propoxy]hexanoate
CID 71766409
1-[(Z)-docos-13-enoxy]-N,N-dimethyl-3-octoxypropan-2-amine
CID 89480635
(2S)-1-docos-13-enoxy-N,N-dimethyl-3-octoxypropan-2-amine
CID 123596802

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate?
The IUPAC name of methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate (CID 123754215) is methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate.
What is the SMILES notation for methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate?
The canonical SMILES for methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate is CCCCCC=CCC=CCCCCCCCCOCC(COCCCC(=O)OC)N(C)C.
What is the InChIKey of methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate?
The InChIKey is RBGUZWYJBFOEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-25-27(29(2)3)26-33-24-21-22-28(30)31-4/h9-10,12-13,27H,5-8,11,14-26H2,1-4H3.
What are the key properties of methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate?
methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate has a molecular weight of 467.74 g/mol, XLogP of 6.72, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate is sourced from PubChem (CID 123754215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).