1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-chloro-4-methylpentanedioate

C12H22ClNO4 — CID 90051387

IUPAC1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-chloro-4-methylpentanedioate
SMILESCCOC(=O)C(C)CC(Cl)C(=O)OCCN(C)C
InChIInChI=1S/C12H22ClNO4/c1-5-17-11(15)9(2)8-10(13)12(16)18-7-6-14(3)4/h9-10H,5-8H2,1-4H3
InChIKeyKCGKXZQGNALQKU-UHFFFAOYSA-N
MW279.76 g/mol
LogP1.29
Rot. Bonds8

About 1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-chloro-4-methylpentanedioate

1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-chloro-4-methylpentanedioate (PubChem CID 90051387) has the molecular formula C12H22ClNO4 and a molecular weight of 279.76 g/mol. Its IUPAC name is 1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-chloro-4-methylpentanedioate.

Molecular Properties

Compound Name1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-chloro-4-methylpentanedioate
PubChem CID90051387
Molecular FormulaC12H22ClNO4
Molecular Weight279.76 g/mol
Exact Mass279.12
IUPAC Name1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-chloro-4-methylpentanedioate
SMILESCCOC(=O)C(C)CC(Cl)C(=O)OCCN(C)C
InChIInChI=1S/C12H22ClNO4/c1-5-17-11(15)9(2)8-10(13)12(16)18-7-6-14(3)4/h9-10H,5-8H2,1-4H3
InChIKeyKCGKXZQGNALQKU-UHFFFAOYSA-N
XLogP1.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl 3-iodo-2-methylpropanoate
CID 147484902
1-O-[2-(dimethylamino)ethyl] 5-O-docosyl 4-ethyl-2-methylpentanedioate;methane
CID 160751853
bis[2-(dimethylamino)ethyl] 2,3-dihydroxybutanedioate
CID 174588921
2-(dimethylamino)ethyl 2-hydroxypropanoate
CID 14179203
1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2-bromo-4-methylpentanedioate
CID 20826091
2-(dimethylamino)ethyl 2,3-dimethylbutanoate
CID 153241938
ethyl (2R,4S)-4-hydroxy-2-methylpentanoate
CID 163005989
2-(dimethylamino)ethyl 2-chloro-2-phenylacetate
CID 101188921
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541
CID 89060665
CID 89060665
2-(dimethylamino)ethyl 3-chloro-2-methylideneoctadecanoate
CID 87989677
diethyl (2S)-2-chlorobutanedioate
CID 45116938

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-chloro-4-methylpentanedioate?
The IUPAC name of 1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-chloro-4-methylpentanedioate (CID 90051387) is 1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-chloro-4-methylpentanedioate.
What is the SMILES notation for 1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-chloro-4-methylpentanedioate?
The canonical SMILES for 1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-chloro-4-methylpentanedioate is CCOC(=O)C(C)CC(Cl)C(=O)OCCN(C)C.
What is the InChIKey of 1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-chloro-4-methylpentanedioate?
The InChIKey is KCGKXZQGNALQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO4/c1-5-17-11(15)9(2)8-10(13)12(16)18-7-6-14(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-chloro-4-methylpentanedioate?
1-O-[2-(dimethylamino)ethyl] 5-O-ethyl 2-chloro-4-methylpentanedioate has a molecular weight of 279.76 g/mol, XLogP of 1.29, 8 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-ethyl 2-chloro-4-methylpentanedioate is sourced from PubChem (CID 90051387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).