ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate

C32H63NO4 — CID 168947716

IUPACethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate
SMILESCCCCCCCCCOCC(COCCCCCCCCC=CCCCCCC(=O)OCC)N(C)C
InChIInChI=1S/C32H63NO4/c1-5-7-8-9-18-21-24-27-35-29-31(33(3)4)30-36-28-25-22-19-16-14-12-10-11-13-15-17-20-23-26-32(34)37-6-2/h11,13,31H,5-10,12,14-30H2,1-4H3
InChIKeyHGJZVASKPDWABZ-UHFFFAOYSA-N
MW525.86 g/mol
LogP8.50
Rot. Bonds29

About ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate

ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate (PubChem CID 168947716) has the molecular formula C32H63NO4 and a molecular weight of 525.86 g/mol. Its IUPAC name is ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate.

Molecular Properties

Compound Nameethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate
PubChem CID168947716
Molecular FormulaC32H63NO4
Molecular Weight525.86 g/mol
Exact Mass525.48
IUPAC Nameethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate
SMILESCCCCCCCCCOCC(COCCCCCCCCC=CCCCCCC(=O)OCC)N(C)C
InChIInChI=1S/C32H63NO4/c1-5-7-8-9-18-21-24-27-35-29-31(33(3)4)30-36-28-25-22-19-16-14-12-10-11-13-15-17-20-23-26-32(34)37-6-2/h11,13,31H,5-10,12,14-30H2,1-4H3
InChIKeyHGJZVASKPDWABZ-UHFFFAOYSA-N
XLogP8.50
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.86
LogP ≤ 58.50
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

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
methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate
CID 123754215
methyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate
CID 71765826
ethyl 18-octadecanoyloxyoctadec-9-enoate
CID 85380657
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
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

Frequently Asked Questions

What is the IUPAC name of ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate?
The IUPAC name of ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate (CID 168947716) is ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate.
What is the SMILES notation for ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate?
The canonical SMILES for ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate is CCCCCCCCCOCC(COCCCCCCCCC=CCCCCCC(=O)OCC)N(C)C.
What is the InChIKey of ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate?
The InChIKey is HGJZVASKPDWABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63NO4/c1-5-7-8-9-18-21-24-27-35-29-31(33(3)4)30-36-28-25-22-19-16-14-12-10-11-13-15-17-20-23-26-32(34)37-6-2/h11,13,31H,5-10,12,14-30H2,1-4H3.
What are the key properties of ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate?
ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate has a molecular weight of 525.86 g/mol, XLogP of 8.50, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate is sourced from PubChem (CID 168947716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).