disodium;hydride;1-O-methyl 3-O-prop-2-enoyl 2-propylpropanedioate

C10H16Na2O5 — CID 174803135

IUPACdisodium;hydride;1-O-methyl 3-O-prop-2-enoyl 2-propylpropanedioate
SMILESC=CC(=O)OC(=O)C(CCC)C(=O)OC.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C10H14O5.2Na.2H/c1-4-6-7(9(12)14-3)10(13)15-8(11)5-2;;;;/h5,7H,2,4,6H2,1,3H3;;;;/q;2*+1;2*-1
InChIKeySBDAQZATNAQOJF-UHFFFAOYSA-N
MW262.21 g/mol
LogP-4.94
Rot. Bonds5

About disodium;hydride;1-O-methyl 3-O-prop-2-enoyl 2-propylpropanedioate

disodium;hydride;1-O-methyl 3-O-prop-2-enoyl 2-propylpropanedioate (PubChem CID 174803135) has the molecular formula C10H16Na2O5 and a molecular weight of 262.21 g/mol. Its IUPAC name is disodium;hydride;1-O-methyl 3-O-prop-2-enoyl 2-propylpropanedioate.

Molecular Properties

Compound Namedisodium;hydride;1-O-methyl 3-O-prop-2-enoyl 2-propylpropanedioate
PubChem CID174803135
Molecular FormulaC10H16Na2O5
Molecular Weight262.21 g/mol
Exact Mass262.08
IUPAC Namedisodium;hydride;1-O-methyl 3-O-prop-2-enoyl 2-propylpropanedioate
SMILESC=CC(=O)OC(=O)C(CCC)C(=O)OC.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C10H14O5.2Na.2H/c1-4-6-7(9(12)14-3)10(13)15-8(11)5-2;;;;/h5,7H,2,4,6H2,1,3H3;;;;/q;2*+1;2*-1
InChIKeySBDAQZATNAQOJF-UHFFFAOYSA-N
XLogP-4.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 5-4.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate
CID 174802772
dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2-(3-oxopentyl)propanedioate
CID 13315609
methyl (2S,3R)-3-amino-2-hydroxyhexanoate
CID 56605369
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
bis(methyl prop-2-enoate);propane
CID 160610529
methyl 2-(2,2,2-trifluoroacetyl)pentanoate
CID 11042055
dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate
CID 14865541
dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate
CID 12989961
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
methyl (3S)-3-amino-2-hydroxyhexanoate;hydrochloride
CID 90189651
butanoyl butanoate;2-methylpropanoyl 2-methylpropanoate;prop-2-enoyl butanoate;prop-2-enoyl 2-methylpropanoate
CID 163420054

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;1-O-methyl 3-O-prop-2-enoyl 2-propylpropanedioate?
The IUPAC name of disodium;hydride;1-O-methyl 3-O-prop-2-enoyl 2-propylpropanedioate (CID 174803135) is disodium;hydride;1-O-methyl 3-O-prop-2-enoyl 2-propylpropanedioate.
What is the SMILES notation for disodium;hydride;1-O-methyl 3-O-prop-2-enoyl 2-propylpropanedioate?
The canonical SMILES for disodium;hydride;1-O-methyl 3-O-prop-2-enoyl 2-propylpropanedioate is C=CC(=O)OC(=O)C(CCC)C(=O)OC.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;1-O-methyl 3-O-prop-2-enoyl 2-propylpropanedioate?
The InChIKey is SBDAQZATNAQOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5.2Na.2H/c1-4-6-7(9(12)14-3)10(13)15-8(11)5-2;;;;/h5,7H,2,4,6H2,1,3H3;;;;/q;2*+1;2*-1.
What are the key properties of disodium;hydride;1-O-methyl 3-O-prop-2-enoyl 2-propylpropanedioate?
disodium;hydride;1-O-methyl 3-O-prop-2-enoyl 2-propylpropanedioate has a molecular weight of 262.21 g/mol, XLogP of -4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;1-O-methyl 3-O-prop-2-enoyl 2-propylpropanedioate is sourced from PubChem (CID 174803135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).