bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate

C39H69BrO6 — CID 123979530

IUPACbis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate
SMILESCCCCCCC=CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC=CCCCCCC)OC(=O)CCCBr
InChIInChI=1S/C39H69BrO6/c1-3-5-7-9-11-19-25-34-44-37(41)30-23-17-13-15-21-28-36(46-39(43)32-27-33-40)29-22-16-14-18-24-31-38(42)45-35-26-20-12-10-8-6-4-2/h19-20,25-26,36H,3-18,21-24,27-35H2,1-2H3
InChIKeyUQSAYVHQFNJLAL-UHFFFAOYSA-N
MW713.88 g/mol
LogP11.67
Rot. Bonds34

About bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate

bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate (PubChem CID 123979530) has the molecular formula C39H69BrO6 and a molecular weight of 713.88 g/mol. Its IUPAC name is bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate.

Molecular Properties

Compound Namebis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate
PubChem CID123979530
Molecular FormulaC39H69BrO6
Molecular Weight713.88 g/mol
Exact Mass712.43
IUPAC Namebis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate
SMILESCCCCCCC=CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC=CCCCCCC)OC(=O)CCCBr
InChIInChI=1S/C39H69BrO6/c1-3-5-7-9-11-19-25-34-44-37(41)30-23-17-13-15-21-28-36(46-39(43)32-27-33-40)29-22-16-14-18-24-31-38(42)45-35-26-20-12-10-8-6-4-2/h19-20,25-26,36H,3-18,21-24,27-35H2,1-2H3
InChIKeyUQSAYVHQFNJLAL-UHFFFAOYSA-N
XLogP11.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.88
LogP ≤ 511.67
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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[(Z)-non-2-enyl] 10-acetyloxynonadecanedioate
CID 171792484
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
[(E)-non-2-enyl] 4-bromobutanoate
CID 156692547
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126717587
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205
[(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155720041
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate
CID 58070120

Frequently Asked Questions

What is the IUPAC name of bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate?
The IUPAC name of bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate (CID 123979530) is bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate.
What is the SMILES notation for bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate?
The canonical SMILES for bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate is CCCCCCC=CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC=CCCCCCC)OC(=O)CCCBr.
What is the InChIKey of bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate?
The InChIKey is UQSAYVHQFNJLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H69BrO6/c1-3-5-7-9-11-19-25-34-44-37(41)30-23-17-13-15-21-28-36(46-39(43)32-27-33-40)29-22-16-14-18-24-31-38(42)45-35-26-20-12-10-8-6-4-2/h19-20,25-26,36H,3-18,21-24,27-35H2,1-2H3.
What are the key properties of bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate?
bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate has a molecular weight of 713.88 g/mol, XLogP of 11.67, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate is sourced from PubChem (CID 123979530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).