(Z,3S)-1-iodo-3-(2-methoxypropan-2-yloxy)oct-1-ene

C12H23IO2 — CID 22799189

IUPAC(Z,3S)-1-iodo-3-(2-methoxypropan-2-yloxy)oct-1-ene
SMILESCCCCC[C@@H](/C=C\I)OC(C)(C)OC
InChIInChI=1S/C12H23IO2/c1-5-6-7-8-11(9-10-13)15-12(2,3)14-4/h9-11H,5-8H2,1-4H3/b10-9-/t11-/m0/s1
InChIKeyVPABZLSLDNJDQH-JUDLJHIGSA-N
MW326.22 g/mol
LogP4.28
Rot. Bonds8

About (Z,3S)-1-iodo-3-(2-methoxypropan-2-yloxy)oct-1-ene

(Z,3S)-1-iodo-3-(2-methoxypropan-2-yloxy)oct-1-ene (PubChem CID 22799189) has the molecular formula C12H23IO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is (Z,3S)-1-iodo-3-(2-methoxypropan-2-yloxy)oct-1-ene.

Molecular Properties

Compound Name(Z,3S)-1-iodo-3-(2-methoxypropan-2-yloxy)oct-1-ene
PubChem CID22799189
Molecular FormulaC12H23IO2
Molecular Weight326.22 g/mol
Exact Mass326.07
IUPAC Name(Z,3S)-1-iodo-3-(2-methoxypropan-2-yloxy)oct-1-ene
SMILESCCCCC[C@@H](/C=C\I)OC(C)(C)OC
InChIInChI=1S/C12H23IO2/c1-5-6-7-8-11(9-10-13)15-12(2,3)14-4/h9-11H,5-8H2,1-4H3/b10-9-/t11-/m0/s1
InChIKeyVPABZLSLDNJDQH-JUDLJHIGSA-N
XLogP4.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,3S)-1-iodo-3-(2-methoxypropan-2-yloxy)oct-1-ene?
The IUPAC name of (Z,3S)-1-iodo-3-(2-methoxypropan-2-yloxy)oct-1-ene (CID 22799189) is (Z,3S)-1-iodo-3-(2-methoxypropan-2-yloxy)oct-1-ene.
What is the SMILES notation for (Z,3S)-1-iodo-3-(2-methoxypropan-2-yloxy)oct-1-ene?
The canonical SMILES for (Z,3S)-1-iodo-3-(2-methoxypropan-2-yloxy)oct-1-ene is CCCCC[C@@H](/C=C\I)OC(C)(C)OC.
What is the InChIKey of (Z,3S)-1-iodo-3-(2-methoxypropan-2-yloxy)oct-1-ene?
The InChIKey is VPABZLSLDNJDQH-JUDLJHIGSA-N. The full InChI is InChI=1S/C12H23IO2/c1-5-6-7-8-11(9-10-13)15-12(2,3)14-4/h9-11H,5-8H2,1-4H3/b10-9-/t11-/m0/s1.
What are the key properties of (Z,3S)-1-iodo-3-(2-methoxypropan-2-yloxy)oct-1-ene?
(Z,3S)-1-iodo-3-(2-methoxypropan-2-yloxy)oct-1-ene has a molecular weight of 326.22 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-1-iodo-3-(2-methoxypropan-2-yloxy)oct-1-ene is sourced from PubChem (CID 22799189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).