methyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate

C28H53NO6 — CID 71765826

IUPACmethyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate
SMILESCOC(=O)CCCCC/C=C\CCCCCCCCOCC(COCCCCC(=O)OC)N(C)C
InChIInChI=1S/C28H53NO6/c1-29(2)26(25-35-23-19-17-21-28(31)33-4)24-34-22-18-15-13-11-9-7-5-6-8-10-12-14-16-20-27(30)32-3/h6,8,26H,5,7,9-25H2,1-4H3/b8-6-
InChIKeyMPIMBCBGDGBMBQ-VURMDHGXSA-N
MW499.73 g/mol
LogP5.70
Rot. Bonds25

About methyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate

methyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate (PubChem CID 71765826) has the molecular formula C28H53NO6 and a molecular weight of 499.73 g/mol. Its IUPAC name is methyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate.

Molecular Properties

Compound Namemethyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate
PubChem CID71765826
Molecular FormulaC28H53NO6
Molecular Weight499.73 g/mol
Exact Mass499.39
IUPAC Namemethyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate
SMILESCOC(=O)CCCCC/C=C\CCCCCCCCOCC(COCCCCC(=O)OC)N(C)C
InChIInChI=1S/C28H53NO6/c1-29(2)26(25-35-23-19-17-21-28(31)33-4)24-34-22-18-15-13-11-9-7-5-6-8-10-12-14-16-20-27(30)32-3/h6,8,26H,5,7,9-25H2,1-4H3/b8-6-
InChIKeyMPIMBCBGDGBMBQ-VURMDHGXSA-N
XLogP5.70
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.73
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate
CID 123754215
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
methyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate
CID 71767858
dimethyl (E)-triacont-15-enedioate
CID 10767955
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 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate
CID 71766122
(2S)-N,N-dimethyl-1-nonoxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 54766865
1-hexoxy-N,N-dimethyl-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
CID 90455974

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate?
The IUPAC name of methyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate (CID 71765826) is methyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate.
What is the SMILES notation for methyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate?
The canonical SMILES for methyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate is COC(=O)CCCCC/C=C\CCCCCCCCOCC(COCCCCC(=O)OC)N(C)C.
What is the InChIKey of methyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate?
The InChIKey is MPIMBCBGDGBMBQ-VURMDHGXSA-N. The full InChI is InChI=1S/C28H53NO6/c1-29(2)26(25-35-23-19-17-21-28(31)33-4)24-34-22-18-15-13-11-9-7-5-6-8-10-12-14-16-20-27(30)32-3/h6,8,26H,5,7,9-25H2,1-4H3/b8-6-.
What are the key properties of methyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate?
methyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate has a molecular weight of 499.73 g/mol, XLogP of 5.70, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate is sourced from PubChem (CID 71765826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).