bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate

C39H70O6 — CID 171792484

IUPACbis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC/C=C\CCCCCC)OC(C)=O
InChIInChI=1S/C39H70O6/c1-4-6-8-10-16-22-28-34-43-38(41)32-26-20-14-12-18-24-30-37(45-36(3)40)31-25-19-13-15-21-27-33-39(42)44-35-29-23-17-11-9-7-5-2/h22-23,28-29,37H,4-21,24-27,30-35H2,1-3H3/b28-22-,29-23-
InChIKeyPNTFSOZUFIXZOL-UNVYMFJTSA-N
MW634.98 g/mol
LogP11.30
Rot. Bonds33

About bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate

bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate (PubChem CID 171792484) has the molecular formula C39H70O6 and a molecular weight of 634.98 g/mol. Its IUPAC name is bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate.

Molecular Properties

Compound Namebis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate
PubChem CID171792484
Molecular FormulaC39H70O6
Molecular Weight634.98 g/mol
Exact Mass634.52
IUPAC Namebis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC/C=C\CCCCCC)OC(C)=O
InChIInChI=1S/C39H70O6/c1-4-6-8-10-16-22-28-34-43-38(41)32-26-20-14-12-18-24-30-37(45-36(3)40)31-25-19-13-15-21-27-33-39(42)44-35-29-23-17-11-9-7-5-2/h22-23,28-29,37H,4-21,24-27,30-35H2,1-3H3/b28-22-,29-23-
InChIKeyPNTFSOZUFIXZOL-UNVYMFJTSA-N
XLogP11.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.98
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate with MolForge

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Related Compounds

1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate
CID 158592077
bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate
CID 123979530
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] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
butyl (E)-12-acetyloxyheptadec-9-enoate
CID 11625141
bis(undec-2-enyl) 7-hydroxytridecanedioate
CID 123671747
18-oxononadec-11-en-7-yl acetate
CID 76539164
icos-13-en-10-yl acetate
CID 175361590

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate?
The IUPAC name of bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate (CID 171792484) is bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate.
What is the SMILES notation for bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate?
The canonical SMILES for bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate is CCCCCC/C=C\COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OC/C=C\CCCCCC)OC(C)=O.
What is the InChIKey of bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate?
The InChIKey is PNTFSOZUFIXZOL-UNVYMFJTSA-N. The full InChI is InChI=1S/C39H70O6/c1-4-6-8-10-16-22-28-34-43-38(41)32-26-20-14-12-18-24-30-37(45-36(3)40)31-25-19-13-15-21-27-33-39(42)44-35-29-23-17-11-9-7-5-2/h22-23,28-29,37H,4-21,24-27,30-35H2,1-3H3/b28-22-,29-23-.
What are the key properties of bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate?
bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate has a molecular weight of 634.98 g/mol, XLogP of 11.30, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate is sourced from PubChem (CID 171792484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).