1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate

C13H22O4 — CID 91721922

IUPAC1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate
SMILESCCC(CC)OC(=O)/C=C/C(=O)OCC(C)C
InChIInChI=1S/C13H22O4/c1-5-11(6-2)17-13(15)8-7-12(14)16-9-10(3)4/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+
InChIKeyTUBZSSFMIHUFNY-BQYQJAHWSA-N
MW242.31 g/mol
LogP2.47
Rot. Bonds7

About 1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate

1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate (PubChem CID 91721922) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate
PubChem CID91721922
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate
SMILESCCC(CC)OC(=O)/C=C/C(=O)OCC(C)C
InChIInChI=1S/C13H22O4/c1-5-11(6-2)17-13(15)8-7-12(14)16-9-10(3)4/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+
InChIKeyTUBZSSFMIHUFNY-BQYQJAHWSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91721924
4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate
CID 91717412
dipentan-3-yl hexa-2,4-dienedioate
CID 123772467
cadmium(2+);bis((Z)-4-(2-methylpropoxy)-4-oxobut-2-enoate)
CID 102058822
bis[1-(2-methylpropoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate
CID 5385496
4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate
CID 91709992
1-O-decyl 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91737504
1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91721891
4-O-(2-methylpropyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725313
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
1-O-[(E)-hex-3-enyl] 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91697840
1-O-dodecyl 4-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91693464

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate (CID 91721922) is 1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate is CCC(CC)OC(=O)/C=C/C(=O)OCC(C)C.
What is the InChIKey of 1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate?
The InChIKey is TUBZSSFMIHUFNY-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-11(6-2)17-13(15)8-7-12(14)16-9-10(3)4/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+.
What are the key properties of 1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate?
1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate has a molecular weight of 242.31 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 4-O-pentan-3-yl (E)-but-2-enedioate is sourced from PubChem (CID 91721922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).