[(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8,12-trimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane

C30H57ClO4Si — CID 101131321

IUPAC[(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8,12-trimethyltrideca-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(\C)COC(C)(C)OC
InChIInChI=1S/C30H57ClO4Si/c1-22(2)36(23(3)4,24(5)6)35-28(20-31)19-25(7)17-18-29(32-12)27(9)16-14-15-26(8)21-34-30(10,11)33-13/h14-16,19,22-24,27-29H,17-18,20-21H2,1-13H3/b16-14+,25-19-,26-15+/t27-,28?,29-/m0/s1
InChIKeyDEBCKJVJGCGEMQ-KUOZBCKWSA-N
MW545.32 g/mol
LogP9.07
Rot. Bonds18

About [(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8,12-trimethyltrideca-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)-4,8,12-trimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane (PubChem CID 101131321) has the molecular formula C30H57ClO4Si and a molecular weight of 545.32 g/mol. Its IUPAC name is [(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8,12-trimethyltrideca-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)-4,8,12-trimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane
PubChem CID101131321
Molecular FormulaC30H57ClO4Si
Molecular Weight545.32 g/mol
Exact Mass544.37
IUPAC Name[(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8,12-trimethyltrideca-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(\C)COC(C)(C)OC
InChIInChI=1S/C30H57ClO4Si/c1-22(2)36(23(3)4,24(5)6)35-28(20-31)19-25(7)17-18-29(32-12)27(9)16-14-15-26(8)21-34-30(10,11)33-13/h14-16,19,22-24,27-29H,17-18,20-21H2,1-13H3/b16-14+,25-19-,26-15+/t27-,28?,29-/m0/s1
InChIKeyDEBCKJVJGCGEMQ-KUOZBCKWSA-N
XLogP9.07
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.32
LogP ≤ 59.07
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)-4,8,12-trimethyltrideca-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)-4,8,12-trimethyltrideca-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)-4,8,12-trimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane (CID 101131321) is [(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8,12-trimethyltrideca-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)-4,8,12-trimethyltrideca-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)-4,8,12-trimethyltrideca-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(\C)COC(C)(C)OC.
What is the InChIKey of [(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8,12-trimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is DEBCKJVJGCGEMQ-KUOZBCKWSA-N. The full InChI is InChI=1S/C30H57ClO4Si/c1-22(2)36(23(3)4,24(5)6)35-28(20-31)19-25(7)17-18-29(32-12)27(9)16-14-15-26(8)21-34-30(10,11)33-13/h14-16,19,22-24,27-29H,17-18,20-21H2,1-13H3/b16-14+,25-19-,26-15+/t27-,28?,29-/m0/s1.
What are the key properties of [(3Z,7S,8S,9E,11E)-1-chloro-7-methoxy-13-(2-methoxypropan-2-yloxy)-4,8,12-trimethyltrideca-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)-4,8,12-trimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 545.32 g/mol, XLogP of 9.07, 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)-4,8,12-trimethyltrideca-3,9,11-trien-2-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 101131321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).