10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid

C49H93NO9 — CID 175865021

IUPAC10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid
SMILESCCCCCCCCCCCCC(CCOC(=O)CCCCCCC(CCCCCCCCC(=O)O)CCCCCCCCC(=O)O)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C49H93NO9/c1-4-7-8-9-10-11-12-13-20-28-36-45(59-49(56)58-42-32-41-50(5-2)6-3)40-43-57-48(55)39-31-24-23-27-35-44(33-25-18-14-16-21-29-37-46(51)52)34-26-19-15-17-22-30-38-47(53)54/h44-45H,4-43H2,1-3H3,(H,51,52)(H,53,54)
InChIKeyBXCYZOMJJNLXAN-UHFFFAOYSA-N
MW840.28 g/mol
LogP13.85
Rot. Bonds46

About 10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid

10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid (PubChem CID 175865021) has the molecular formula C49H93NO9 and a molecular weight of 840.28 g/mol. Its IUPAC name is 10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid.

Molecular Properties

Compound Name10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid
PubChem CID175865021
Molecular FormulaC49H93NO9
Molecular Weight840.28 g/mol
Exact Mass839.69
IUPAC Name10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid
SMILESCCCCCCCCCCCCC(CCOC(=O)CCCCCCC(CCCCCCCCC(=O)O)CCCCCCCCC(=O)O)OC(=O)OCCCN(CC)CC
InChIInChI=1S/C49H93NO9/c1-4-7-8-9-10-11-12-13-20-28-36-45(59-49(56)58-42-32-41-50(5-2)6-3)40-43-57-48(55)39-31-24-23-27-35-44(33-25-18-14-16-21-29-37-46(51)52)34-26-19-15-17-22-30-38-47(53)54/h44-45H,4-43H2,1-3H3,(H,51,52)(H,53,54)
InChIKeyBXCYZOMJJNLXAN-UHFFFAOYSA-N
XLogP13.85
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.28
LogP ≤ 513.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

10-[6-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-6-oxohexyl]nonadecanedioic acid;10-[5-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-5-oxopentyl]nonadecanedioic acid
CID 175960908
10-[5-[4-[3-(diethylamino)propoxycarbonyloxy]hexadecoxy]-5-oxopentyl]nonadecanedioic acid
CID 175865053
4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid
CID 118168754
[3-[3-(diethylamino)propoxycarbonyloxy]-5-dodecanoyloxypentyl] 2-octyldecanoate
CID 176809066
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 118168762
4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid
CID 122651868
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559
2-pentylheptyl 10-[2-[2-(diethylamino)ethyl-(2-nonanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-pentylheptyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;3-pentyloctyl 10-[2-[2-(diethylamino)ethyl-(2-nonanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;3-pentyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate
CID 162093456
3-[2-(diethylamino)ethyl-[3-(1-heptoxy-1-oxododecan-6-yl)oxycarbonyloxypropyl]amino]propyl 2-heptylnonanoate
CID 177370562
3-[3-(diethylamino)propoxycarbonyloxy]pentadecyl 4-heptoxy-4-octoxybutanoate
CID 167133535
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate
CID 118168932
2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid
CID 162111681

Frequently Asked Questions

What is the IUPAC name of 10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid?
The IUPAC name of 10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid (CID 175865021) is 10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid.
What is the SMILES notation for 10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid?
The canonical SMILES for 10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid is CCCCCCCCCCCCC(CCOC(=O)CCCCCCC(CCCCCCCCC(=O)O)CCCCCCCCC(=O)O)OC(=O)OCCCN(CC)CC.
What is the InChIKey of 10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid?
The InChIKey is BXCYZOMJJNLXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H93NO9/c1-4-7-8-9-10-11-12-13-20-28-36-45(59-49(56)58-42-32-41-50(5-2)6-3)40-43-57-48(55)39-31-24-23-27-35-44(33-25-18-14-16-21-29-37-46(51)52)34-26-19-15-17-22-30-38-47(53)54/h44-45H,4-43H2,1-3H3,(H,51,52)(H,53,54).
What are the key properties of 10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid?
10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid has a molecular weight of 840.28 g/mol, XLogP of 13.85, 46 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[7-[3-[3-(diethylamino)propoxycarbonyloxy]pentadecoxy]-7-oxoheptyl]nonadecanedioic acid is sourced from PubChem (CID 175865021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).