(3E,8S,9E)-1-iodo-8-(1-methoxyethoxy)-4,10-dimethyltetradeca-3,9-diene

C19H35IO2 — CID 121338767

IUPAC(3E,8S,9E)-1-iodo-8-(1-methoxyethoxy)-4,10-dimethyltetradeca-3,9-diene
SMILESCCCC/C(C)=C/[C@H](CCC/C(C)=C/CCI)OC(C)OC
InChIInChI=1S/C19H35IO2/c1-6-7-10-17(3)15-19(22-18(4)21-5)13-8-11-16(2)12-9-14-20/h12,15,18-19H,6-11,13-14H2,1-5H3/b16-12+,17-15+/t18?,19-/m0/s1
InChIKeyMUSOIBBVZMRWIA-HVCHZMLMSA-N
MW422.39 g/mol
LogP6.44
Rot. Bonds13

About (3E,8S,9E)-1-iodo-8-(1-methoxyethoxy)-4,10-dimethyltetradeca-3,9-diene

(3E,8S,9E)-1-iodo-8-(1-methoxyethoxy)-4,10-dimethyltetradeca-3,9-diene (PubChem CID 121338767) has the molecular formula C19H35IO2 and a molecular weight of 422.39 g/mol. Its IUPAC name is (3E,8S,9E)-1-iodo-8-(1-methoxyethoxy)-4,10-dimethyltetradeca-3,9-diene.

Molecular Properties

Compound Name(3E,8S,9E)-1-iodo-8-(1-methoxyethoxy)-4,10-dimethyltetradeca-3,9-diene
PubChem CID121338767
Molecular FormulaC19H35IO2
Molecular Weight422.39 g/mol
Exact Mass422.17
IUPAC Name(3E,8S,9E)-1-iodo-8-(1-methoxyethoxy)-4,10-dimethyltetradeca-3,9-diene
SMILESCCCC/C(C)=C/[C@H](CCC/C(C)=C/CCI)OC(C)OC
InChIInChI=1S/C19H35IO2/c1-6-7-10-17(3)15-19(22-18(4)21-5)13-8-11-16(2)12-9-14-20/h12,15,18-19H,6-11,13-14H2,1-5H3/b16-12+,17-15+/t18?,19-/m0/s1
InChIKeyMUSOIBBVZMRWIA-HVCHZMLMSA-N
XLogP6.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,8S,9E)-1-iodo-8-(1-methoxyethoxy)-4,10-dimethyltetradeca-3,9-diene?
The IUPAC name of (3E,8S,9E)-1-iodo-8-(1-methoxyethoxy)-4,10-dimethyltetradeca-3,9-diene (CID 121338767) is (3E,8S,9E)-1-iodo-8-(1-methoxyethoxy)-4,10-dimethyltetradeca-3,9-diene.
What is the SMILES notation for (3E,8S,9E)-1-iodo-8-(1-methoxyethoxy)-4,10-dimethyltetradeca-3,9-diene?
The canonical SMILES for (3E,8S,9E)-1-iodo-8-(1-methoxyethoxy)-4,10-dimethyltetradeca-3,9-diene is CCCC/C(C)=C/[C@H](CCC/C(C)=C/CCI)OC(C)OC.
What is the InChIKey of (3E,8S,9E)-1-iodo-8-(1-methoxyethoxy)-4,10-dimethyltetradeca-3,9-diene?
The InChIKey is MUSOIBBVZMRWIA-HVCHZMLMSA-N. The full InChI is InChI=1S/C19H35IO2/c1-6-7-10-17(3)15-19(22-18(4)21-5)13-8-11-16(2)12-9-14-20/h12,15,18-19H,6-11,13-14H2,1-5H3/b16-12+,17-15+/t18?,19-/m0/s1.
What are the key properties of (3E,8S,9E)-1-iodo-8-(1-methoxyethoxy)-4,10-dimethyltetradeca-3,9-diene?
(3E,8S,9E)-1-iodo-8-(1-methoxyethoxy)-4,10-dimethyltetradeca-3,9-diene has a molecular weight of 422.39 g/mol, XLogP of 6.44, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,8S,9E)-1-iodo-8-(1-methoxyethoxy)-4,10-dimethyltetradeca-3,9-diene is sourced from PubChem (CID 121338767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).