[7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate

C40H79NO5 — CID 176602867

IUPAC[7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(C)(C)CCCCCN(CCCO)CCCCCCCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C40H79NO5/c1-6-7-8-9-10-14-21-29-39(44)46-36-40(4,5)30-22-18-24-32-41(33-26-34-42)31-23-16-11-15-20-28-38(43)45-35-25-17-12-13-19-27-37(2)3/h37,42H,6-36H2,1-5H3
InChIKeyHSRWTUDHACXRAV-UHFFFAOYSA-N
MW654.07 g/mol
LogP10.82
Rot. Bonds35

About [7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate

[7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate (PubChem CID 176602867) has the molecular formula C40H79NO5 and a molecular weight of 654.07 g/mol. Its IUPAC name is [7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate.

Molecular Properties

Compound Name[7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate
PubChem CID176602867
Molecular FormulaC40H79NO5
Molecular Weight654.07 g/mol
Exact Mass653.60
IUPAC Name[7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(C)(C)CCCCCN(CCCO)CCCCCCCC(=O)OCCCCCCCC(C)C
InChIInChI=1S/C40H79NO5/c1-6-7-8-9-10-14-21-29-39(44)46-36-40(4,5)30-22-18-24-32-41(33-26-34-42)31-23-16-11-15-20-28-38(43)45-35-25-17-12-13-19-27-37(2)3/h37,42H,6-36H2,1-5H3
InChIKeyHSRWTUDHACXRAV-UHFFFAOYSA-N
XLogP10.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.07
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[7-[4-hydroxybutyl-[8-oxo-8-(6-propylnonoxy)octyl]amino]-2,2-dimethylheptyl] decanoate
CID 176602871
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(3-hydroxypropyl)amino]-2,2-dimethylheptyl] decanoate
CID 176602846
[7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2,2-dimethylheptyl] 5-pentyldecanoate
CID 176602453
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-2,2-dimethylheptyl] decanoate
CID 176602795
heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-3,3-dimethyloctanoate
CID 176602620
heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate
CID 176602895
[7-[4-hydroxybutyl-(8-nonadecan-10-yloxy-8-oxooctyl)amino]-2,2-dimethylheptyl] undecanoate
CID 176602868
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate
CID 176602396
nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate
CID 134560984
nonyl 8-[[8-(3-hexylnonoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]-6,6-dimethyloctanoate
CID 176602877
[7-[[7-(3-heptyldecoxy)-7-oxoheptyl]-(4-hydroxybutyl)amino]-3,3-dimethylheptyl] decanoate
CID 176602902

Frequently Asked Questions

What is the IUPAC name of [7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate?
The IUPAC name of [7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate (CID 176602867) is [7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate.
What is the SMILES notation for [7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate?
The canonical SMILES for [7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate is CCCCCCCCCC(=O)OCC(C)(C)CCCCCN(CCCO)CCCCCCCC(=O)OCCCCCCCC(C)C.
What is the InChIKey of [7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate?
The InChIKey is HSRWTUDHACXRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79NO5/c1-6-7-8-9-10-14-21-29-39(44)46-36-40(4,5)30-22-18-24-32-41(33-26-34-42)31-23-16-11-15-20-28-38(43)45-35-25-17-12-13-19-27-37(2)3/h37,42H,6-36H2,1-5H3.
What are the key properties of [7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate?
[7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate has a molecular weight of 654.07 g/mol, XLogP of 10.82, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-hydroxypropyl-[8-(8-methylnonoxy)-8-oxooctyl]amino]-2,2-dimethylheptyl] decanoate is sourced from PubChem (CID 176602867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).