bis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate

C47H89NO7 — CID 171604237

IUPACbis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
SMILESCCCCC(CCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCC)CCCC)OC(=O)COC1CCN(C)CC1
InChIInChI=1S/C47H89NO7/c1-6-10-24-41(25-11-7-2)34-38-52-45(49)30-22-18-14-16-20-28-44(55-47(51)40-54-43-32-36-48(5)37-33-43)29-21-17-15-19-23-31-46(50)53-39-35-42(26-12-8-3)27-13-9-4/h41-44H,6-40H2,1-5H3
InChIKeyPRVCJJQJXLZJMQ-UHFFFAOYSA-N
MW780.23 g/mol
LogP12.33
Rot. Bonds38

About bis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate

bis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate (PubChem CID 171604237) has the molecular formula C47H89NO7 and a molecular weight of 780.23 g/mol. Its IUPAC name is bis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate.

Molecular Properties

Compound Namebis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
PubChem CID171604237
Molecular FormulaC47H89NO7
Molecular Weight780.23 g/mol
Exact Mass779.66
IUPAC Namebis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
SMILESCCCCC(CCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCC)CCCC)OC(=O)COC1CCN(C)CC1
InChIInChI=1S/C47H89NO7/c1-6-10-24-41(25-11-7-2)34-38-52-45(49)30-22-18-14-16-20-28-44(55-47(51)40-54-43-32-36-48(5)37-33-43)29-21-17-15-19-23-31-46(50)53-39-35-42(26-12-8-3)27-13-9-4/h41-44H,6-40H2,1-5H3
InChIKeyPRVCJJQJXLZJMQ-UHFFFAOYSA-N
XLogP12.33
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.23
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate
CID 171604196
1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
CID 171604162
9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate
CID 177260362
2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate
CID 138583996
bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate
CID 138584015
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
bis(3-butylheptyl) hexanedioate
CID 170341681
3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane
CID 178081116
trimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium
CID 178118564
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799

Frequently Asked Questions

What is the IUPAC name of bis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate?
The IUPAC name of bis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate (CID 171604237) is bis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate.
What is the SMILES notation for bis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate?
The canonical SMILES for bis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate is CCCCC(CCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCC)CCCC)OC(=O)COC1CCN(C)CC1.
What is the InChIKey of bis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate?
The InChIKey is PRVCJJQJXLZJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H89NO7/c1-6-10-24-41(25-11-7-2)34-38-52-45(49)30-22-18-14-16-20-28-44(55-47(51)40-54-43-32-36-48(5)37-33-43)29-21-17-15-19-23-31-46(50)53-39-35-42(26-12-8-3)27-13-9-4/h41-44H,6-40H2,1-5H3.
What are the key properties of bis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate?
bis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate has a molecular weight of 780.23 g/mol, XLogP of 12.33, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate is sourced from PubChem (CID 171604237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).