non-2-enyl 7-[1-(dimethylamino)-4-(7-oxoheptadec-10-enoxy)butan-2-yl]oxyheptanoate

C39H73NO5 — CID 123911089

IUPACnon-2-enyl 7-[1-(dimethylamino)-4-(7-oxoheptadec-10-enoxy)butan-2-yl]oxyheptanoate
SMILESCCCCCCC=CCCC(=O)CCCCCCOCCC(CN(C)C)OCCCCCCC(=O)OCC=CCCCCCC
InChIInChI=1S/C39H73NO5/c1-5-7-9-11-13-14-16-22-28-37(41)29-23-17-20-25-32-43-35-31-38(36-40(3)4)44-33-26-21-18-24-30-39(42)45-34-27-19-15-12-10-8-6-2/h14,16,19,27,38H,5-13,15,17-18,20-26,28-36H2,1-4H3
InChIKeyVJNWGQUPUHBOIB-UHFFFAOYSA-N
MW636.02 g/mol
LogP10.19
Rot. Bonds35

About non-2-enyl 7-[1-(dimethylamino)-4-(7-oxoheptadec-10-enoxy)butan-2-yl]oxyheptanoate

non-2-enyl 7-[1-(dimethylamino)-4-(7-oxoheptadec-10-enoxy)butan-2-yl]oxyheptanoate (PubChem CID 123911089) has the molecular formula C39H73NO5 and a molecular weight of 636.02 g/mol. Its IUPAC name is non-2-enyl 7-[1-(dimethylamino)-4-(7-oxoheptadec-10-enoxy)butan-2-yl]oxyheptanoate.

Molecular Properties

Compound Namenon-2-enyl 7-[1-(dimethylamino)-4-(7-oxoheptadec-10-enoxy)butan-2-yl]oxyheptanoate
PubChem CID123911089
Molecular FormulaC39H73NO5
Molecular Weight636.02 g/mol
Exact Mass635.55
IUPAC Namenon-2-enyl 7-[1-(dimethylamino)-4-(7-oxoheptadec-10-enoxy)butan-2-yl]oxyheptanoate
SMILESCCCCCCC=CCCC(=O)CCCCCCOCCC(CN(C)C)OCCCCCCC(=O)OCC=CCCCCCC
InChIInChI=1S/C39H73NO5/c1-5-7-9-11-13-14-16-22-28-37(41)29-23-17-20-25-32-43-35-31-38(36-40(3)4)44-33-26-21-18-24-30-39(42)45-34-27-19-15-12-10-8-6-2/h14,16,19,27,38H,5-13,15,17-18,20-26,28-36H2,1-4H3
InChIKeyVJNWGQUPUHBOIB-UHFFFAOYSA-N
XLogP10.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.02
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate
CID 118591741
bis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;methyl (9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienoate;methyl (Z)-18-[4-(dimethylamino)-3-[(Z)-18-methoxy-18-oxooctadec-9-enoxy]butoxy]octadec-9-enoate;[(Z)-non-2-enyl] 7-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]heptanoate
CID 158543680
bis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;methyl (9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienoate;methyl (Z)-16-[4-(dimethylamino)-3-[(Z)-octadec-9-enoxy]butoxy]hexadec-8-enoate;[(Z)-non-2-enyl] 7-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]heptanoate
CID 162154758
[3-(dimethylamino)-2-[(Z)-tetradec-9-enoxy]propyl] (Z)-tetradec-9-enoate
CID 131967763
undec-2-enyl 6-[2-(dimethylamino)-3-octoxypropoxy]hexanoate
CID 123624103
undec-2-enyl 6-[2-(dimethylamino)-3-hexoxypropoxy]hexanoate
CID 123199410
[(Z)-undec-2-enyl] 6-[3-decoxy-2-(dimethylamino)propoxy]hexanoate
CID 71766409
non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate
CID 123545182
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
[(Z)-non-2-enyl] 8-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[8-[(Z)-non-2-enoxy]-8-oxooctoxy]propoxy]octanoate
CID 169059670

Frequently Asked Questions

What is the IUPAC name of non-2-enyl 7-[1-(dimethylamino)-4-(7-oxoheptadec-10-enoxy)butan-2-yl]oxyheptanoate?
The IUPAC name of non-2-enyl 7-[1-(dimethylamino)-4-(7-oxoheptadec-10-enoxy)butan-2-yl]oxyheptanoate (CID 123911089) is non-2-enyl 7-[1-(dimethylamino)-4-(7-oxoheptadec-10-enoxy)butan-2-yl]oxyheptanoate.
What is the SMILES notation for non-2-enyl 7-[1-(dimethylamino)-4-(7-oxoheptadec-10-enoxy)butan-2-yl]oxyheptanoate?
The canonical SMILES for non-2-enyl 7-[1-(dimethylamino)-4-(7-oxoheptadec-10-enoxy)butan-2-yl]oxyheptanoate is CCCCCCC=CCCC(=O)CCCCCCOCCC(CN(C)C)OCCCCCCC(=O)OCC=CCCCCCC.
What is the InChIKey of non-2-enyl 7-[1-(dimethylamino)-4-(7-oxoheptadec-10-enoxy)butan-2-yl]oxyheptanoate?
The InChIKey is VJNWGQUPUHBOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H73NO5/c1-5-7-9-11-13-14-16-22-28-37(41)29-23-17-20-25-32-43-35-31-38(36-40(3)4)44-33-26-21-18-24-30-39(42)45-34-27-19-15-12-10-8-6-2/h14,16,19,27,38H,5-13,15,17-18,20-26,28-36H2,1-4H3.
What are the key properties of non-2-enyl 7-[1-(dimethylamino)-4-(7-oxoheptadec-10-enoxy)butan-2-yl]oxyheptanoate?
non-2-enyl 7-[1-(dimethylamino)-4-(7-oxoheptadec-10-enoxy)butan-2-yl]oxyheptanoate has a molecular weight of 636.02 g/mol, XLogP of 10.19, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for non-2-enyl 7-[1-(dimethylamino)-4-(7-oxoheptadec-10-enoxy)butan-2-yl]oxyheptanoate is sourced from PubChem (CID 123911089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).