dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate

C49H91NO6 — CID 123721786

IUPACdipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate
SMILESCC(C)OC(=O)CCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC(=O)OC(C)C)OC(=O)CCCN(C)C
InChIInChI=1S/C49H91NO6/c1-44(2)54-47(51)40-35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-38-46(56-49(53)42-37-43-50(5)6)39-34-30-26-22-18-14-10-8-12-16-20-24-28-32-36-41-48(52)55-45(3)4/h7-8,11-12,44-46H,9-10,13-43H2,1-6H3
InChIKeyWBNUPDAOWBNEPM-UHFFFAOYSA-N
MW790.27 g/mol
LogP13.96
Rot. Bonds41

About dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate

dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate (PubChem CID 123721786) has the molecular formula C49H91NO6 and a molecular weight of 790.27 g/mol. Its IUPAC name is dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate.

Molecular Properties

Compound Namedipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate
PubChem CID123721786
Molecular FormulaC49H91NO6
Molecular Weight790.27 g/mol
Exact Mass789.68
IUPAC Namedipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate
SMILESCC(C)OC(=O)CCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC(=O)OC(C)C)OC(=O)CCCN(C)C
InChIInChI=1S/C49H91NO6/c1-44(2)54-47(51)40-35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-38-46(56-49(53)42-37-43-50(5)6)39-34-30-26-22-18-14-10-8-12-16-20-24-28-32-36-41-48(52)55-45(3)4/h7-8,11-12,44-46H,9-10,13-43H2,1-6H3
InChIKeyWBNUPDAOWBNEPM-UHFFFAOYSA-N
XLogP13.96
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.27
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate with MolForge

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Related Compounds

[(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate
CID 163386029
(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
CID 90008950
methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
CID 71815122
(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
CID 90009054
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate
CID 76686479
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid
CID 118061575
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate?
The IUPAC name of dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate (CID 123721786) is dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate.
What is the SMILES notation for dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate?
The canonical SMILES for dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate is CC(C)OC(=O)CCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC(=O)OC(C)C)OC(=O)CCCN(C)C.
What is the InChIKey of dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate?
The InChIKey is WBNUPDAOWBNEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H91NO6/c1-44(2)54-47(51)40-35-31-27-23-19-15-11-7-9-13-17-21-25-29-33-38-46(56-49(53)42-37-43-50(5)6)39-34-30-26-22-18-14-10-8-12-16-20-24-28-32-36-41-48(52)55-45(3)4/h7-8,11-12,44-46H,9-10,13-43H2,1-6H3.
What are the key properties of dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate?
dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate has a molecular weight of 790.27 g/mol, XLogP of 13.96, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate is sourced from PubChem (CID 123721786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).