[(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8-dimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane

C29H55ClO4Si — CID 101131320

IUPAC[(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8-dimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane
SMILESCO[C@@H](CC/C(C)=C\C(CCl)O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C/C=C/COC(C)(C)OC
InChIInChI=1S/C29H55ClO4Si/c1-22(2)35(23(3)4,24(5)6)34-27(21-30)20-25(7)17-18-28(31-11)26(8)16-14-13-15-19-33-29(9,10)32-12/h13-16,20,22-24,26-28H,17-19,21H2,1-12H3/b15-13+,16-14+,25-20-/t26-,27?,28-/m0/s1
InChIKeyAELZOZBNOWIWLY-CHZUIYIDSA-N
MW531.29 g/mol
LogP8.68
Rot. Bonds18

About [(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8-dimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane

[(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8-dimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane (PubChem CID 101131320) has the molecular formula C29H55ClO4Si and a molecular weight of 531.29 g/mol. Its IUPAC name is [(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8-dimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8-dimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane
PubChem CID101131320
Molecular FormulaC29H55ClO4Si
Molecular Weight531.29 g/mol
Exact Mass530.36
IUPAC Name[(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8-dimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane
SMILESCO[C@@H](CC/C(C)=C\C(CCl)O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C/C=C/COC(C)(C)OC
InChIInChI=1S/C29H55ClO4Si/c1-22(2)35(23(3)4,24(5)6)34-27(21-30)20-25(7)17-18-28(31-11)26(8)16-14-13-15-19-33-29(9,10)32-12/h13-16,20,22-24,26-28H,17-19,21H2,1-12H3/b15-13+,16-14+,25-20-/t26-,27?,28-/m0/s1
InChIKeyAELZOZBNOWIWLY-CHZUIYIDSA-N
XLogP8.68
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.29
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8-dimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8-dimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8-dimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane (CID 101131320) is [(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8-dimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8-dimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8-dimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane is CO[C@@H](CC/C(C)=C\C(CCl)O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)/C=C/C=C/COC(C)(C)OC.
What is the InChIKey of [(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8-dimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is AELZOZBNOWIWLY-CHZUIYIDSA-N. The full InChI is InChI=1S/C29H55ClO4Si/c1-22(2)35(23(3)4,24(5)6)34-27(21-30)20-25(7)17-18-28(31-11)26(8)16-14-13-15-19-33-29(9,10)32-12/h13-16,20,22-24,26-28H,17-19,21H2,1-12H3/b15-13+,16-14+,25-20-/t26-,27?,28-/m0/s1.
What are the key properties of [(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8-dimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane?
[(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8-dimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 531.29 g/mol, XLogP of 8.68, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8-dimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 101131320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).