[(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate

C40H75NO6 — CID 118591741

IUPAC[(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCCOCCC(CN(C)C)OCCCCCCC(=O)OC/C=C\CCCCCC
InChIInChI=1S/C40H75NO6/c1-5-7-9-11-14-20-27-34-46-39(42)29-23-17-13-16-19-25-32-44-36-31-38(37-41(3)4)45-33-26-22-18-24-30-40(43)47-35-28-21-15-12-10-8-6-2/h20-21,27-28,38H,5-19,22-26,29-37H2,1-4H3/b27-20-,28-21-
InChIKeyCZSMHNBBWVMNHK-IUWSMASESA-N
MW666.04 g/mol
LogP10.16
Rot. Bonds36

About [(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate

[(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate (PubChem CID 118591741) has the molecular formula C40H75NO6 and a molecular weight of 666.04 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate.

Molecular Properties

Compound Name[(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate
PubChem CID118591741
Molecular FormulaC40H75NO6
Molecular Weight666.04 g/mol
Exact Mass665.56
IUPAC Name[(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCCOCCC(CN(C)C)OCCCCCCC(=O)OC/C=C\CCCCCC
InChIInChI=1S/C40H75NO6/c1-5-7-9-11-14-20-27-34-46-39(42)29-23-17-13-16-19-25-32-44-36-31-38(37-41(3)4)45-33-26-22-18-24-30-40(43)47-35-28-21-15-12-10-8-6-2/h20-21,27-28,38H,5-19,22-26,29-37H2,1-4H3/b27-20-,28-21-
InChIKeyCZSMHNBBWVMNHK-IUWSMASESA-N
XLogP10.16
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.04
LogP ≤ 510.16
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'}

Analyze [(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate with MolForge

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Launch Full Analysis

Related Compounds

non-2-enyl 7-[1-(dimethylamino)-4-(7-oxoheptadec-10-enoxy)butan-2-yl]oxyheptanoate
CID 123911089
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 [(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate?
The IUPAC name of [(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate (CID 118591741) is [(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate.
What is the SMILES notation for [(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate?
The canonical SMILES for [(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate is CCCCCC/C=C\COC(=O)CCCCCCCCOCCC(CN(C)C)OCCCCCCC(=O)OC/C=C\CCCCCC.
What is the InChIKey of [(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate?
The InChIKey is CZSMHNBBWVMNHK-IUWSMASESA-N. The full InChI is InChI=1S/C40H75NO6/c1-5-7-9-11-14-20-27-34-46-39(42)29-23-17-13-16-19-25-32-44-36-31-38(37-41(3)4)45-33-26-22-18-24-30-40(43)47-35-28-21-15-12-10-8-6-2/h20-21,27-28,38H,5-19,22-26,29-37H2,1-4H3/b27-20-,28-21-.
What are the key properties of [(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate?
[(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate has a molecular weight of 666.04 g/mol, XLogP of 10.16, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate is sourced from PubChem (CID 118591741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).