4-O-(4-acetamidobutyl) 1-O-methyl butanedioate

C11H19NO5 — CID 59342787

IUPAC4-O-(4-acetamidobutyl) 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCCCCNC(C)=O
InChIInChI=1S/C11H19NO5/c1-9(13)12-7-3-4-8-17-11(15)6-5-10(14)16-2/h3-8H2,1-2H3,(H,12,13)
InChIKeyXTFURVVAIOCTCX-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.40
Rot. Bonds8

About 4-O-(4-acetamidobutyl) 1-O-methyl butanedioate

4-O-(4-acetamidobutyl) 1-O-methyl butanedioate (PubChem CID 59342787) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 4-O-(4-acetamidobutyl) 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-(4-acetamidobutyl) 1-O-methyl butanedioate
PubChem CID59342787
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name4-O-(4-acetamidobutyl) 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)OCCCCNC(C)=O
InChIInChI=1S/C11H19NO5/c1-9(13)12-7-3-4-8-17-11(15)6-5-10(14)16-2/h3-8H2,1-2H3,(H,12,13)
InChIKeyXTFURVVAIOCTCX-UHFFFAOYSA-N
XLogP0.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(4-acetamidobutyl) 1-O-methyl butanedioate?
The IUPAC name of 4-O-(4-acetamidobutyl) 1-O-methyl butanedioate (CID 59342787) is 4-O-(4-acetamidobutyl) 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-(4-acetamidobutyl) 1-O-methyl butanedioate?
The canonical SMILES for 4-O-(4-acetamidobutyl) 1-O-methyl butanedioate is COC(=O)CCC(=O)OCCCCNC(C)=O.
What is the InChIKey of 4-O-(4-acetamidobutyl) 1-O-methyl butanedioate?
The InChIKey is XTFURVVAIOCTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-9(13)12-7-3-4-8-17-11(15)6-5-10(14)16-2/h3-8H2,1-2H3,(H,12,13).
What are the key properties of 4-O-(4-acetamidobutyl) 1-O-methyl butanedioate?
4-O-(4-acetamidobutyl) 1-O-methyl butanedioate has a molecular weight of 245.27 g/mol, XLogP of 0.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-acetamidobutyl) 1-O-methyl butanedioate is sourced from PubChem (CID 59342787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).