4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate

C10H15IO4 — CID 174154485

IUPAC4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C\C(=O)OC(C)CI
InChIInChI=1S/C10H15IO4/c1-7(2)14-9(12)4-5-10(13)15-8(3)6-11/h4-5,7-8H,6H2,1-3H3/b5-4-
InChIKeyAVMILFIFBUPFQR-PLNGDYQASA-N
MW326.13 g/mol
LogP1.86
Rot. Bonds5

About 4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate

4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate (PubChem CID 174154485) has the molecular formula C10H15IO4 and a molecular weight of 326.13 g/mol. Its IUPAC name is 4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate
PubChem CID174154485
Molecular FormulaC10H15IO4
Molecular Weight326.13 g/mol
Exact Mass326.00
IUPAC Name4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C\C(=O)OC(C)CI
InChIInChI=1S/C10H15IO4/c1-7(2)14-9(12)4-5-10(13)15-8(3)6-11/h4-5,7-8H,6H2,1-3H3/b5-4-
InChIKeyAVMILFIFBUPFQR-PLNGDYQASA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
propan-2-yl 4-chloro-4-oxobut-2-enoate
CID 71363226
dipropan-2-yl (E)-4-oxopent-2-enedioate
CID 70676166
3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid
CID 175499750
bis(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 19782902
trimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium
CID 134994374
propan-2-yl 4-oxobut-2-enoate
CID 86106379
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
1-O-[2-(dimethylamino)ethyl] 4-O-propan-2-yl but-2-enedioate
CID 85365439
propan-2-yl (E)-5-chloropent-2-enoate
CID 13484269
propan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 143826764
bis(4-ethoxy-4-oxobutan-2-yl) (E)-but-2-enedioate
CID 162441217

Frequently Asked Questions

What is the IUPAC name of 4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate?
The IUPAC name of 4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate (CID 174154485) is 4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate is CC(C)OC(=O)/C=C\C(=O)OC(C)CI.
What is the InChIKey of 4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate?
The InChIKey is AVMILFIFBUPFQR-PLNGDYQASA-N. The full InChI is InChI=1S/C10H15IO4/c1-7(2)14-9(12)4-5-10(13)15-8(3)6-11/h4-5,7-8H,6H2,1-3H3/b5-4-.
What are the key properties of 4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate?
4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate has a molecular weight of 326.13 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate is sourced from PubChem (CID 174154485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).