2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate

C13H20O5 — CID 175439549

IUPAC2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate
SMILESC=C(CC)C(=O)O.C=CC(=O)OCC1CCCO1
InChIInChI=1S/C8H12O3.C5H8O2/c1-2-8(9)11-6-7-4-3-5-10-7;1-3-4(2)5(6)7/h2,7H,1,3-6H2;2-3H2,1H3,(H,6,7)
InChIKeyYXOZFCYUPWRZJA-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.93
Rot. Bonds5

About 2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate

2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate (PubChem CID 175439549) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate.

Molecular Properties

Compound Name2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate
PubChem CID175439549
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate
SMILESC=C(CC)C(=O)O.C=CC(=O)OCC1CCCO1
InChIInChI=1S/C8H12O3.C5H8O2/c1-2-8(9)11-6-7-4-3-5-10-7;1-3-4(2)5(6)7/h2,7H,1,3-6H2;2-3H2,1H3,(H,6,7)
InChIKeyYXOZFCYUPWRZJA-UHFFFAOYSA-N
XLogP1.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-oxolan-2-yl]methyl prop-2-enoate
CID 736022
ethene;oxolan-2-ylmethyl prop-2-enoate
CID 70419708
oxetan-2-ylmethyl prop-2-enoate
CID 23067256
methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolan-2-ylmethyl prop-2-enoate
CID 87428070
[(2S)-2-(oxolan-2-ylmethoxy)propyl] prop-2-enoate
CID 139420667
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172
(6-ethyl-2,2,4,4-tetramethyloctyl) prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate
CID 144612012
4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid
CID 2827336
molecular hydrogen;oxolan-2-ylmethyl 4-prop-2-enoyloxybutanoate
CID 158631778
2-oxo-2-(oxolan-2-ylmethoxy)acetic acid
CID 154107225
ethanol;oxolan-2-ylmethyl 2-methylprop-2-enoate
CID 67764408
ethanol;oxiran-2-ylmethyl prop-2-enoate
CID 87285027

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate?
The IUPAC name of 2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate (CID 175439549) is 2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate.
What is the SMILES notation for 2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate?
The canonical SMILES for 2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate is C=C(CC)C(=O)O.C=CC(=O)OCC1CCCO1.
What is the InChIKey of 2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate?
The InChIKey is YXOZFCYUPWRZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3.C5H8O2/c1-2-8(9)11-6-7-4-3-5-10-7;1-3-4(2)5(6)7/h2,7H,1,3-6H2;2-3H2,1H3,(H,6,7).
What are the key properties of 2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate?
2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanoic acid;oxolan-2-ylmethyl prop-2-enoate is sourced from PubChem (CID 175439549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).