2-methylbut-2-enoic acid;pentane-1,5-diol

C10H20O4 — CID 174259555

IUPAC2-methylbut-2-enoic acid;pentane-1,5-diol
SMILESCC=C(C)C(=O)O.OCCCCCO
InChIInChI=1S/C5H8O2.C5H12O2/c1-3-4(2)5(6)7;6-4-2-1-3-5-7/h3H,1-2H3,(H,6,7);6-7H,1-5H2
InChIKeyJQRAOWPXSXBIRL-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.18
Rot. Bonds5

About 2-methylbut-2-enoic acid;pentane-1,5-diol

2-methylbut-2-enoic acid;pentane-1,5-diol (PubChem CID 174259555) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-methylbut-2-enoic acid;pentane-1,5-diol.

Molecular Properties

Compound Name2-methylbut-2-enoic acid;pentane-1,5-diol
PubChem CID174259555
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Name2-methylbut-2-enoic acid;pentane-1,5-diol
SMILESCC=C(C)C(=O)O.OCCCCCO
InChIInChI=1S/C5H8O2.C5H12O2/c1-3-4(2)5(6)7;6-4-2-1-3-5-7/h3H,1-2H3,(H,6,7);6-7H,1-5H2
InChIKeyJQRAOWPXSXBIRL-UHFFFAOYSA-N
XLogP1.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylbut-2-enoic acid;yttrium
CID 76824008
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
2-methylbut-2-enoic acid;silane
CID 173038853
heptane-1,7-diol;oxalic acid
CID 175705321
acetic acid;butane-1,4-diol
CID 53446412
bis(2-methylprop-2-enoic acid);octane-1,8-diol
CID 87149429
2-ethylidene-8-hydroxyoctanoic acid
CID 123361618
2-methylbut-2-enoic acid;2-methylpropane-1,3-diol
CID 174817771
2-methylbut-2-enoic acid;propane-1,2,2-triol
CID 174678464
4,12-dihydroxy-2-methyldodec-2-enoic acid
CID 90823727
4,17-dihydroxy-2-methylheptadec-2-enoic acid
CID 57306862

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enoic acid;pentane-1,5-diol?
The IUPAC name of 2-methylbut-2-enoic acid;pentane-1,5-diol (CID 174259555) is 2-methylbut-2-enoic acid;pentane-1,5-diol.
What is the SMILES notation for 2-methylbut-2-enoic acid;pentane-1,5-diol?
The canonical SMILES for 2-methylbut-2-enoic acid;pentane-1,5-diol is CC=C(C)C(=O)O.OCCCCCO.
What is the InChIKey of 2-methylbut-2-enoic acid;pentane-1,5-diol?
The InChIKey is JQRAOWPXSXBIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C5H12O2/c1-3-4(2)5(6)7;6-4-2-1-3-5-7/h3H,1-2H3,(H,6,7);6-7H,1-5H2.
What are the key properties of 2-methylbut-2-enoic acid;pentane-1,5-diol?
2-methylbut-2-enoic acid;pentane-1,5-diol has a molecular weight of 204.27 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enoic acid;pentane-1,5-diol is sourced from PubChem (CID 174259555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).