1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane

C35H71NO4 — CID 160751853

IUPAC1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane
SMILESC.CCCCCCCCCCCCCCCCCCCCCCOC(=O)C(CC)CC(C)C(=O)OCCN(C)C
InChIInChI=1S/C34H67NO4.CH4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-38-34(37)32(7-2)30-31(3)33(36)39-29-27-35(4)5;/h31-32H,6-30H2,1-5H3;1H4
InChIKeyRWXURBITTWJOJJ-UHFFFAOYSA-N
MW569.96 g/mol
LogP10.14
Rot. Bonds29

About 1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane

1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane (PubChem CID 160751853) has the molecular formula C35H71NO4 and a molecular weight of 569.96 g/mol. Its IUPAC name is 1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane.

Molecular Properties

Compound Name1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane
PubChem CID160751853
Molecular FormulaC35H71NO4
Molecular Weight569.96 g/mol
Exact Mass569.54
IUPAC Name1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane
SMILESC.CCCCCCCCCCCCCCCCCCCCCCOC(=O)C(CC)CC(C)C(=O)OCCN(C)C
InChIInChI=1S/C34H67NO4.CH4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-38-34(37)32(7-2)30-31(3)33(36)39-29-27-35(4)5;/h31-32H,6-30H2,1-5H3;1H4
InChIKeyRWXURBITTWJOJJ-UHFFFAOYSA-N
XLogP10.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.96
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
icosyl 2-ethylbutanoate
CID 91709792
nonadecyl 2-ethylbutanoate
CID 91709791
2-(dimethylamino)ethyl hexadecyl carbonate
CID 71418420
4-O-[2-(dimethylamino)ethyl] 1-O-hexyl (E)-but-2-enedioate
CID 91693812
4-O-[2-(dimethylamino)ethyl] 1-O-octyl (E)-but-2-enedioate
CID 91693814
2-(dimethylamino)ethyl hexadecyl carbonate;hydrochloride
CID 71418419
octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate
CID 162928818
nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate
CID 171659004
decyl 2-ethyldecanoate
CID 22665194
hexadecyl 2-ethyldecanoate
CID 22665192
3-(dimethylamino)propyl 2-butyloctanoate
CID 139372197

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane?
The IUPAC name of 1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane (CID 160751853) is 1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane.
What is the SMILES notation for 1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane?
The canonical SMILES for 1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane is C.CCCCCCCCCCCCCCCCCCCCCCOC(=O)C(CC)CC(C)C(=O)OCCN(C)C.
What is the InChIKey of 1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane?
The InChIKey is RWXURBITTWJOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO4.CH4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-38-34(37)32(7-2)30-31(3)33(36)39-29-27-35(4)5;/h31-32H,6-30H2,1-5H3;1H4.
What are the key properties of 1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane?
1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane has a molecular weight of 569.96 g/mol, XLogP of 10.14, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane is sourced from PubChem (CID 160751853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).