non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate

C41H77NO5 — CID 123545182

IUPACnon-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate
SMILESCCCCCCC=CCOCCCCCCCCC(CCCCCCCC(=O)OCC=CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C41H77NO5/c1-5-7-9-11-14-21-27-36-45-37-28-22-16-13-18-24-31-39(47-41(44)34-30-35-42(3)4)32-25-19-17-20-26-33-40(43)46-38-29-23-15-12-10-8-6-2/h21,23,27,29,39H,5-20,22,24-26,28,30-38H2,1-4H3
InChIKeyIFYBGHYHNLZUOO-UHFFFAOYSA-N
MW664.07 g/mol
LogP11.31
Rot. Bonds36

About non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate

non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate (PubChem CID 123545182) has the molecular formula C41H77NO5 and a molecular weight of 664.07 g/mol. Its IUPAC name is non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate.

Molecular Properties

Compound Namenon-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate
PubChem CID123545182
Molecular FormulaC41H77NO5
Molecular Weight664.07 g/mol
Exact Mass663.58
IUPAC Namenon-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate
SMILESCCCCCCC=CCOCCCCCCCCC(CCCCCCCC(=O)OCC=CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C41H77NO5/c1-5-7-9-11-14-21-27-36-45-37-28-22-16-13-18-24-31-39(47-41(44)34-30-35-42(3)4)32-25-19-17-20-26-33-40(43)46-38-29-23-15-12-10-8-6-2/h21,23,27,29,39H,5-20,22,24-26,28,30-38H2,1-4H3
InChIKeyIFYBGHYHNLZUOO-UHFFFAOYSA-N
XLogP11.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.07
LogP ≤ 511.31
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'}

Analyze non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074
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
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
bis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 163617151
bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate
CID 58070120
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918
methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
CID 71815122
(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
CID 90008950
(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
CID 90009054

Frequently Asked Questions

What is the IUPAC name of non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate?
The IUPAC name of non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate (CID 123545182) is non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate.
What is the SMILES notation for non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate?
The canonical SMILES for non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate is CCCCCCC=CCOCCCCCCCCC(CCCCCCCC(=O)OCC=CCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate?
The InChIKey is IFYBGHYHNLZUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H77NO5/c1-5-7-9-11-14-21-27-36-45-37-28-22-16-13-18-24-31-39(47-41(44)34-30-35-42(3)4)32-25-19-17-20-26-33-40(43)46-38-29-23-15-12-10-8-6-2/h21,23,27,29,39H,5-20,22,24-26,28,30-38H2,1-4H3.
What are the key properties of non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate?
non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate has a molecular weight of 664.07 g/mol, XLogP of 11.31, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate is sourced from PubChem (CID 123545182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).