butane-1,3-diol;3-methylbut-2-enoic acid

C9H18O4 — CID 157144589

IUPACbutane-1,3-diol;3-methylbut-2-enoic acid
SMILESCC(C)=CC(=O)O.CC(O)CCO
InChIInChI=1S/C5H8O2.C4H10O2/c1-4(2)3-5(6)7;1-4(6)2-3-5/h3H,1-2H3,(H,6,7);4-6H,2-3H2,1H3
InChIKeyAKOHUFLQBXMCOZ-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.79
Rot. Bonds3

About butane-1,3-diol;3-methylbut-2-enoic acid

butane-1,3-diol;3-methylbut-2-enoic acid (PubChem CID 157144589) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is butane-1,3-diol;3-methylbut-2-enoic acid.

Molecular Properties

Compound Namebutane-1,3-diol;3-methylbut-2-enoic acid
PubChem CID157144589
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Namebutane-1,3-diol;3-methylbut-2-enoic acid
SMILESCC(C)=CC(=O)O.CC(O)CCO
InChIInChI=1S/C5H8O2.C4H10O2/c1-4(2)3-5(6)7;1-4(6)2-3-5/h3H,1-2H3,(H,6,7);4-6H,2-3H2,1H3
InChIKeyAKOHUFLQBXMCOZ-UHFFFAOYSA-N
XLogP0.79
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methylbut-2-enoic acid;propane-1,2,3-triol
CID 161237614
calcium;hydride;3-methylbut-2-enoic acid
CID 175564859
butane-1,3-diol
CID 159666523
azane;3-methylbut-2-enoic acid
CID 21422194
3-methylbut-2-enoic acid;propan-2-one
CID 174970520
butane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid
CID 88605724
acetic acid;hexane-2,5-diol
CID 71365730
ethene;3-methylbut-2-enoic acid
CID 157400085
butane-1,3-diol;ethanol
CID 88835658
4-(4-hydroxybutan-2-ylamino)-3-methylbut-2-enoic acid
CID 103262223
butane-1,3-diol;butane-1,4-diol
CID 18381145
butane-1,3-diol;bis(4-sulfanylpentanoic acid)
CID 87924674

Frequently Asked Questions

What is the IUPAC name of butane-1,3-diol;3-methylbut-2-enoic acid?
The IUPAC name of butane-1,3-diol;3-methylbut-2-enoic acid (CID 157144589) is butane-1,3-diol;3-methylbut-2-enoic acid.
What is the SMILES notation for butane-1,3-diol;3-methylbut-2-enoic acid?
The canonical SMILES for butane-1,3-diol;3-methylbut-2-enoic acid is CC(C)=CC(=O)O.CC(O)CCO.
What is the InChIKey of butane-1,3-diol;3-methylbut-2-enoic acid?
The InChIKey is AKOHUFLQBXMCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H10O2/c1-4(2)3-5(6)7;1-4(6)2-3-5/h3H,1-2H3,(H,6,7);4-6H,2-3H2,1H3.
What are the key properties of butane-1,3-diol;3-methylbut-2-enoic acid?
butane-1,3-diol;3-methylbut-2-enoic acid has a molecular weight of 190.24 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol;3-methylbut-2-enoic acid is sourced from PubChem (CID 157144589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).