azane;1-O-methyl 4-O-prop-2-enoyl butanedioate

C8H13NO5 — CID 174803065

IUPACazane;1-O-methyl 4-O-prop-2-enoyl butanedioate
SMILESC=CC(=O)OC(=O)CCC(=O)OC.N
InChIInChI=1S/C8H10O5.H3N/c1-3-6(9)13-8(11)5-4-7(10)12-2;/h3H,1,4-5H2,2H3;1H3
InChIKeyPIMRBURTCHJJMX-UHFFFAOYSA-N
MW203.19 g/mol
LogP0.36
Rot. Bonds4

About azane;1-O-methyl 4-O-prop-2-enoyl butanedioate

azane;1-O-methyl 4-O-prop-2-enoyl butanedioate (PubChem CID 174803065) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is azane;1-O-methyl 4-O-prop-2-enoyl butanedioate.

Molecular Properties

Compound Nameazane;1-O-methyl 4-O-prop-2-enoyl butanedioate
PubChem CID174803065
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Nameazane;1-O-methyl 4-O-prop-2-enoyl butanedioate
SMILESC=CC(=O)OC(=O)CCC(=O)OC.N
InChIInChI=1S/C8H10O5.H3N/c1-3-6(9)13-8(11)5-4-7(10)12-2;/h3H,1,4-5H2,2H3;1H3
InChIKeyPIMRBURTCHJJMX-UHFFFAOYSA-N
XLogP0.36
TPSA104.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

potassium;hydride;1-O-methyl 4-O-prop-2-enoyl butanedioate
CID 174803239
sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate
CID 174802772
diprop-2-enoyl pentanedioate
CID 54164041
methyl 3-prop-2-enoyloxypropanoate
CID 14496497
prop-2-enoyl tetradecanoate
CID 157201572
4-O-carbamoyl 1-O-methyl butanedioate
CID 175302695
bis(methyl prop-2-enoate);propane
CID 160610529
prop-2-enoyl undec-10-enoate;zinc
CID 174962739
(2-fluoroacetyl) 2-fluoroacetate;methyl prop-2-enoate
CID 162057349
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
butanoyl butanoate;2-methylpropanoyl 2-methylpropanoate;prop-2-enoyl butanoate;prop-2-enoyl 2-methylpropanoate
CID 163420054
methyl 4-oxoocta-5,7-dienoate
CID 57042695

Frequently Asked Questions

What is the IUPAC name of azane;1-O-methyl 4-O-prop-2-enoyl butanedioate?
The IUPAC name of azane;1-O-methyl 4-O-prop-2-enoyl butanedioate (CID 174803065) is azane;1-O-methyl 4-O-prop-2-enoyl butanedioate.
What is the SMILES notation for azane;1-O-methyl 4-O-prop-2-enoyl butanedioate?
The canonical SMILES for azane;1-O-methyl 4-O-prop-2-enoyl butanedioate is C=CC(=O)OC(=O)CCC(=O)OC.N.
What is the InChIKey of azane;1-O-methyl 4-O-prop-2-enoyl butanedioate?
The InChIKey is PIMRBURTCHJJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5.H3N/c1-3-6(9)13-8(11)5-4-7(10)12-2;/h3H,1,4-5H2,2H3;1H3.
What are the key properties of azane;1-O-methyl 4-O-prop-2-enoyl butanedioate?
azane;1-O-methyl 4-O-prop-2-enoyl butanedioate has a molecular weight of 203.19 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-O-methyl 4-O-prop-2-enoyl butanedioate is sourced from PubChem (CID 174803065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).