1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate

C47H87NO6 — CID 76686479

IUPAC1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate
SMILESCC(=O)OCCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCCOC(C)=O)OC(=O)CCCN(C)C
InChIInChI=1S/C47H87NO6/c1-44(49)52-42-35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-38-46(54-47(51)40-37-41-48(3)4)39-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-43-53-45(2)50/h5-8,46H,9-43H2,1-4H3
InChIKeyXAGMPBTYKFXLML-UHFFFAOYSA-N
MW762.21 g/mol
LogP13.18
Rot. Bonds41

About 1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate

1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate (PubChem CID 76686479) has the molecular formula C47H87NO6 and a molecular weight of 762.21 g/mol. Its IUPAC name is 1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate
PubChem CID76686479
Molecular FormulaC47H87NO6
Molecular Weight762.21 g/mol
Exact Mass761.65
IUPAC Name1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate
SMILESCC(=O)OCCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCCOC(C)=O)OC(=O)CCCN(C)C
InChIInChI=1S/C47H87NO6/c1-44(49)52-42-35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-38-46(54-47(51)40-37-41-48(3)4)39-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-43-53-45(2)50/h5-8,46H,9-43H2,1-4H3
InChIKeyXAGMPBTYKFXLML-UHFFFAOYSA-N
XLogP13.18
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.21
LogP ≤ 513.18
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'}

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Related Compounds

[(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate
CID 163386029
dipropan-2-yl 19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioate
CID 123721786
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
[(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate
CID 178067435
[(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate
CID 178067395
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
(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
non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate
CID 123545182

Frequently Asked Questions

What is the IUPAC name of 1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate?
The IUPAC name of 1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate (CID 76686479) is 1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate.
What is the SMILES notation for 1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate?
The canonical SMILES for 1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate is CC(=O)OCCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCCOC(C)=O)OC(=O)CCCN(C)C.
What is the InChIKey of 1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate?
The InChIKey is XAGMPBTYKFXLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H87NO6/c1-44(49)52-42-35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-38-46(54-47(51)40-37-41-48(3)4)39-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-43-53-45(2)50/h5-8,46H,9-43H2,1-4H3.
What are the key properties of 1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate?
1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate has a molecular weight of 762.21 g/mol, XLogP of 13.18, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate is sourced from PubChem (CID 76686479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).