bis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate

C54H103NO4 — CID 176974973

IUPACbis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate
SMILESCCCCC/C=C\CCC(CCCCCCCCCCCCCC)OC(=O)CCC(NC)C(=O)OC(CC/C=C\CCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C54H103NO4/c1-6-10-14-18-22-24-26-28-30-34-38-41-45-50(44-40-36-32-20-16-12-8-3)58-53(56)49-48-52(55-5)54(57)59-51(46-42-37-33-21-17-13-9-4)47-43-39-35-31-29-27-25-23-19-15-11-7-2/h32-33,36-37,50-52,55H,6-31,34-35,38-49H2,1-5H3/b36-32-,37-33-
InChIKeyCQUWMQZFYZVPIT-QAIJNKCPSA-N
MW830.42 g/mol
LogP17.19
Rot. Bonds47

About bis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate

bis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate (PubChem CID 176974973) has the molecular formula C54H103NO4 and a molecular weight of 830.42 g/mol. Its IUPAC name is bis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate.

Molecular Properties

Compound Namebis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate
PubChem CID176974973
Molecular FormulaC54H103NO4
Molecular Weight830.42 g/mol
Exact Mass829.79
IUPAC Namebis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate
SMILESCCCCC/C=C\CCC(CCCCCCCCCCCCCC)OC(=O)CCC(NC)C(=O)OC(CC/C=C\CCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C54H103NO4/c1-6-10-14-18-22-24-26-28-30-34-38-41-45-50(44-40-36-32-20-16-12-8-3)58-53(56)49-48-52(55-5)54(57)59-51(46-42-37-33-21-17-13-9-4)47-43-39-35-31-29-27-25-23-19-15-11-7-2/h32-33,36-37,50-52,55H,6-31,34-35,38-49H2,1-5H3/b36-32-,37-33-
InChIKeyCQUWMQZFYZVPIT-QAIJNKCPSA-N
XLogP17.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds47
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.42
LogP ≤ 517.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

icosan-9-yl (Z)-docos-13-enoate
CID 25125275
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate
CID 166163644
bis[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 2-[2-(2-hydroxyethoxy)ethylamino]pentanedioate
CID 177270063
bis[(Z)-tetracos-6-en-10-yl] (2S)-2-[[2-[2-(dimethylamino)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]pentanedioate
CID 176974964
bis[(Z)-tetracos-6-en-10-yl] 2-[(1-methylimidazole-4-carbonyl)amino]pentanedioate
CID 176975038
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205
[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate
CID 139503106
[1-[5-[9-[(Z)-octadec-9-enoyl]oxyheptadecanoyloxy]pentoxy]-1-oxoheptadecan-9-yl] (Z)-octadec-9-enoate
CID 101104447
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
6-[(Z)-tetracos-15-enoyl]oxypentadecanoic acid
CID 134768019
13-[(E)-hexadec-9-enoyl]oxyoctadecanoic acid
CID 171042638

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate?
The IUPAC name of bis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate (CID 176974973) is bis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate.
What is the SMILES notation for bis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate?
The canonical SMILES for bis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate is CCCCC/C=C\CCC(CCCCCCCCCCCCCC)OC(=O)CCC(NC)C(=O)OC(CC/C=C\CCCCC)CCCCCCCCCCCCCC.
What is the InChIKey of bis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate?
The InChIKey is CQUWMQZFYZVPIT-QAIJNKCPSA-N. The full InChI is InChI=1S/C54H103NO4/c1-6-10-14-18-22-24-26-28-30-34-38-41-45-50(44-40-36-32-20-16-12-8-3)58-53(56)49-48-52(55-5)54(57)59-51(46-42-37-33-21-17-13-9-4)47-43-39-35-31-29-27-25-23-19-15-11-7-2/h32-33,36-37,50-52,55H,6-31,34-35,38-49H2,1-5H3/b36-32-,37-33-.
What are the key properties of bis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate?
bis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate has a molecular weight of 830.42 g/mol, XLogP of 17.19, 47 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate is sourced from PubChem (CID 176974973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).