3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate

C9H17NO4 — CID 168950303

IUPAC3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OCCCN(C)C
InChIInChI=1S/C9H17NO4/c1-10(2)5-4-6-14-9(12)7-8(11)13-3/h4-7H2,1-3H3
InChIKeyLSOOAEJACSREET-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.04
Rot. Bonds6

About 3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate

3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate (PubChem CID 168950303) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate
PubChem CID168950303
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)OCCCN(C)C
InChIInChI=1S/C9H17NO4/c1-10(2)5-4-6-14-9(12)7-8(11)13-3/h4-7H2,1-3H3
InChIKeyLSOOAEJACSREET-UHFFFAOYSA-N
XLogP0.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)butoxy]-3-oxopropanoic acid
CID 87400379
3-(dimethylamino)propyl 3-methylbutanoate
CID 58070061
3-(dimethylamino)propyl 3-sulfanylpropanoate
CID 71427111
3-O-(16-hydroxyhexadecyl) 1-O-methyl propanedioate
CID 10546340
3-O-(2-aminoethyl) 1-O-methyl propanedioate
CID 57313021
10-(dimethylamino)decyl methyl carbonate;ethane
CID 177226338
butyl 4-(dimethylamino)butanoate
CID 89434908
methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate
CID 90009011
bis[4-(diethylamino)butyl] propanedioate
CID 156562858
3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate
CID 163919328
methyl 2-[3-(dimethylamino)propylamino]acetate
CID 28583744
3-(dimethylamino)propyl 2-(4-methoxyphenoxy)acetate;hydrochloride
CID 2928947

Frequently Asked Questions

What is the IUPAC name of 3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate?
The IUPAC name of 3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate (CID 168950303) is 3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate?
The canonical SMILES for 3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate is COC(=O)CC(=O)OCCCN(C)C.
What is the InChIKey of 3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate?
The InChIKey is LSOOAEJACSREET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-10(2)5-4-6-14-9(12)7-8(11)13-3/h4-7H2,1-3H3.
What are the key properties of 3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate?
3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate has a molecular weight of 203.24 g/mol, XLogP of 0.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate is sourced from PubChem (CID 168950303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).