4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate

C13H20O5 — CID 91695848

IUPAC4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate
SMILESCC(C)COC(=O)/C=C/C(=O)OCC1CCCO1
InChIInChI=1S/C13H20O5/c1-10(2)8-17-12(14)5-6-13(15)18-9-11-4-3-7-16-11/h5-6,10-11H,3-4,7-9H2,1-2H3/b6-5+
InChIKeyGHKLAYIXPAFIDW-AATRIKPKSA-N
MW256.30 g/mol
LogP1.46
Rot. Bonds6

About 4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate

4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate (PubChem CID 91695848) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate
PubChem CID91695848
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate
SMILESCC(C)COC(=O)/C=C/C(=O)OCC1CCCO1
InChIInChI=1S/C13H20O5/c1-10(2)8-17-12(14)5-6-13(15)18-9-11-4-3-7-16-11/h5-6,10-11H,3-4,7-9H2,1-2H3/b6-5+
InChIKeyGHKLAYIXPAFIDW-AATRIKPKSA-N
XLogP1.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid
CID 2827336
2-methylpropyl 2-(oxolan-2-ylmethoxy)acetate
CID 91155990
[(2S)-2-(oxolan-2-ylmethoxy)propyl] prop-2-enoate
CID 139420667
[(2R)-oxolan-2-yl]methyl prop-2-enoate
CID 736022
oxolan-2-ylmethyl 2-aminopropanoate
CID 61279087
oxan-2-ylmethyl (4E)-hexa-2,4-dienoate
CID 78788988
oxolan-2-ylmethyl 2-aminopropanoate;hydrochloride
CID 139215530
ethene;oxolan-2-ylmethyl prop-2-enoate
CID 70419708
oxan-2-ylmethyl 3-aminobut-2-enoate
CID 67941955
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172
oxan-2-ylmethyl 2-methylbutanoate
CID 78836820
oxolan-2-ylmethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 61279683

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate (CID 91695848) is 4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate is CC(C)COC(=O)/C=C/C(=O)OCC1CCCO1.
What is the InChIKey of 4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate?
The InChIKey is GHKLAYIXPAFIDW-AATRIKPKSA-N. The full InChI is InChI=1S/C13H20O5/c1-10(2)8-17-12(14)5-6-13(15)18-9-11-4-3-7-16-11/h5-6,10-11H,3-4,7-9H2,1-2H3/b6-5+.
What are the key properties of 4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate?
4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate has a molecular weight of 256.30 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate is sourced from PubChem (CID 91695848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).