[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-di(propan-2-yl)phosphane

C13H26IOP — CID 134988965

IUPAC[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-di(propan-2-yl)phosphane
SMILESCCO/C(I)=C(/C(C)C)P(C(C)C)C(C)C
InChIInChI=1S/C13H26IOP/c1-8-15-13(14)12(9(2)3)16(10(4)5)11(6)7/h9-11H,8H2,1-7H3/b13-12-
InChIKeyCYHQWCSUJYWRQQ-SEYXRHQNSA-N
MW356.23 g/mol
LogP5.58
Rot. Bonds6

About [(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-di(propan-2-yl)phosphane

[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-di(propan-2-yl)phosphane (PubChem CID 134988965) has the molecular formula C13H26IOP and a molecular weight of 356.23 g/mol. Its IUPAC name is [(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-di(propan-2-yl)phosphane.

Molecular Properties

Compound Name[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-di(propan-2-yl)phosphane
PubChem CID134988965
Molecular FormulaC13H26IOP
Molecular Weight356.23 g/mol
Exact Mass356.08
IUPAC Name[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-di(propan-2-yl)phosphane
SMILESCCO/C(I)=C(/C(C)C)P(C(C)C)C(C)C
InChIInChI=1S/C13H26IOP/c1-8-15-13(14)12(9(2)3)16(10(4)5)11(6)7/h9-11H,8H2,1-7H3/b13-12-
InChIKeyCYHQWCSUJYWRQQ-SEYXRHQNSA-N
XLogP5.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.23
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-di(propan-2-yl)phosphane?
The IUPAC name of [(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-di(propan-2-yl)phosphane (CID 134988965) is [(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-di(propan-2-yl)phosphane.
What is the SMILES notation for [(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-di(propan-2-yl)phosphane?
The canonical SMILES for [(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-di(propan-2-yl)phosphane is CCO/C(I)=C(/C(C)C)P(C(C)C)C(C)C.
What is the InChIKey of [(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-di(propan-2-yl)phosphane?
The InChIKey is CYHQWCSUJYWRQQ-SEYXRHQNSA-N. The full InChI is InChI=1S/C13H26IOP/c1-8-15-13(14)12(9(2)3)16(10(4)5)11(6)7/h9-11H,8H2,1-7H3/b13-12-.
What are the key properties of [(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-di(propan-2-yl)phosphane?
[(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-di(propan-2-yl)phosphane has a molecular weight of 356.23 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-ethoxy-1-iodo-3-methylbut-1-en-2-yl]-di(propan-2-yl)phosphane is sourced from PubChem (CID 134988965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).