butanedioic acid;1-methoxyprop-1-ene;2-methylprop-1-ene

C12H22O5 — CID 159984843

IUPACbutanedioic acid;1-methoxyprop-1-ene;2-methylprop-1-ene
SMILESC=C(C)C.CC=COC.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C4H8O.C4H8/c5-3(6)1-2-4(7)8;1-3-4-5-2;1-4(2)3/h1-2H2,(H,5,6)(H,7,8);3-4H,1-2H3;1H2,2-3H3
InChIKeyOGEYXMCZEHGBCA-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.68
Rot. Bonds4

About butanedioic acid;1-methoxyprop-1-ene;2-methylprop-1-ene

butanedioic acid;1-methoxyprop-1-ene;2-methylprop-1-ene (PubChem CID 159984843) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is butanedioic acid;1-methoxyprop-1-ene;2-methylprop-1-ene.

Molecular Properties

Compound Namebutanedioic acid;1-methoxyprop-1-ene;2-methylprop-1-ene
PubChem CID159984843
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namebutanedioic acid;1-methoxyprop-1-ene;2-methylprop-1-ene
SMILESC=C(C)C.CC=COC.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.C4H8O.C4H8/c5-3(6)1-2-4(7)8;1-3-4-5-2;1-4(2)3/h1-2H2,(H,5,6)(H,7,8);3-4H,1-2H3;1H2,2-3H3
InChIKeyOGEYXMCZEHGBCA-UHFFFAOYSA-N
XLogP2.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 140976300
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CID 19591824
butanedioic acid;ethene
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CID 118619515

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-methoxyprop-1-ene;2-methylprop-1-ene?
The IUPAC name of butanedioic acid;1-methoxyprop-1-ene;2-methylprop-1-ene (CID 159984843) is butanedioic acid;1-methoxyprop-1-ene;2-methylprop-1-ene.
What is the SMILES notation for butanedioic acid;1-methoxyprop-1-ene;2-methylprop-1-ene?
The canonical SMILES for butanedioic acid;1-methoxyprop-1-ene;2-methylprop-1-ene is C=C(C)C.CC=COC.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;1-methoxyprop-1-ene;2-methylprop-1-ene?
The InChIKey is OGEYXMCZEHGBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.C4H8O.C4H8/c5-3(6)1-2-4(7)8;1-3-4-5-2;1-4(2)3/h1-2H2,(H,5,6)(H,7,8);3-4H,1-2H3;1H2,2-3H3.
What are the key properties of butanedioic acid;1-methoxyprop-1-ene;2-methylprop-1-ene?
butanedioic acid;1-methoxyprop-1-ene;2-methylprop-1-ene has a molecular weight of 246.30 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-methoxyprop-1-ene;2-methylprop-1-ene is sourced from PubChem (CID 159984843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).