methyl 4-[1,3-bis(ethylcarbamoyloxy)propan-2-yloxy]butanoate

C14H26N2O7 — CID 59982567

IUPACmethyl 4-[1,3-bis(ethylcarbamoyloxy)propan-2-yloxy]butanoate
SMILESCCNC(=O)OCC(COC(=O)NCC)OCCCC(=O)OC
InChIInChI=1S/C14H26N2O7/c1-4-15-13(18)22-9-11(10-23-14(19)16-5-2)21-8-6-7-12(17)20-3/h11H,4-10H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyAAFSFBBBEWDMBC-UHFFFAOYSA-N
MW334.37 g/mol
LogP0.82
Rot. Bonds11

About methyl 4-[1,3-bis(ethylcarbamoyloxy)propan-2-yloxy]butanoate

methyl 4-[1,3-bis(ethylcarbamoyloxy)propan-2-yloxy]butanoate (PubChem CID 59982567) has the molecular formula C14H26N2O7 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl 4-[1,3-bis(ethylcarbamoyloxy)propan-2-yloxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[1,3-bis(ethylcarbamoyloxy)propan-2-yloxy]butanoate
PubChem CID59982567
Molecular FormulaC14H26N2O7
Molecular Weight334.37 g/mol
Exact Mass334.17
IUPAC Namemethyl 4-[1,3-bis(ethylcarbamoyloxy)propan-2-yloxy]butanoate
SMILESCCNC(=O)OCC(COC(=O)NCC)OCCCC(=O)OC
InChIInChI=1S/C14H26N2O7/c1-4-15-13(18)22-9-11(10-23-14(19)16-5-2)21-8-6-7-12(17)20-3/h11H,4-10H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyAAFSFBBBEWDMBC-UHFFFAOYSA-N
XLogP0.82
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1,3-bis(ethylcarbamoyloxy)propan-2-yloxy]butanoate?
The IUPAC name of methyl 4-[1,3-bis(ethylcarbamoyloxy)propan-2-yloxy]butanoate (CID 59982567) is methyl 4-[1,3-bis(ethylcarbamoyloxy)propan-2-yloxy]butanoate.
What is the SMILES notation for methyl 4-[1,3-bis(ethylcarbamoyloxy)propan-2-yloxy]butanoate?
The canonical SMILES for methyl 4-[1,3-bis(ethylcarbamoyloxy)propan-2-yloxy]butanoate is CCNC(=O)OCC(COC(=O)NCC)OCCCC(=O)OC.
What is the InChIKey of methyl 4-[1,3-bis(ethylcarbamoyloxy)propan-2-yloxy]butanoate?
The InChIKey is AAFSFBBBEWDMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O7/c1-4-15-13(18)22-9-11(10-23-14(19)16-5-2)21-8-6-7-12(17)20-3/h11H,4-10H2,1-3H3,(H,15,18)(H,16,19).
What are the key properties of methyl 4-[1,3-bis(ethylcarbamoyloxy)propan-2-yloxy]butanoate?
methyl 4-[1,3-bis(ethylcarbamoyloxy)propan-2-yloxy]butanoate has a molecular weight of 334.37 g/mol, XLogP of 0.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1,3-bis(ethylcarbamoyloxy)propan-2-yloxy]butanoate is sourced from PubChem (CID 59982567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).