[(3R,8Z,12E)-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-yl] (E)-2,2-dimethylhept-3-enoate

C30H49NO2S — CID 142114730

IUPAC[(3R,8Z,12E)-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-yl] (E)-2,2-dimethylhept-3-enoate
SMILESCCC/C=C/C(C)(C)C(=O)O[C@H](C(C)C)C(C)CCC/C(C)=C\CC/C(C)=C/c1csc(C)n1
InChIInChI=1S/C30H49NO2S/c1-10-11-12-19-30(8,9)29(32)33-28(22(2)3)25(6)18-14-16-23(4)15-13-17-24(5)20-27-21-34-26(7)31-27/h12,15,19-22,25,28H,10-11,13-14,16-18H2,1-9H3/b19-12+,23-15-,24-20+/t25?,28-/m1/s1
InChIKeyGRCHDOOJRTWVFO-JNFWTCGPSA-N
MW487.79 g/mol
LogP9.34
Rot. Bonds15

About [(3R,8Z,12E)-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-yl] (E)-2,2-dimethylhept-3-enoate

[(3R,8Z,12E)-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-yl] (E)-2,2-dimethylhept-3-enoate (PubChem CID 142114730) has the molecular formula C30H49NO2S and a molecular weight of 487.79 g/mol. Its IUPAC name is [(3R,8Z,12E)-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-yl] (E)-2,2-dimethylhept-3-enoate.

Molecular Properties

Compound Name[(3R,8Z,12E)-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-yl] (E)-2,2-dimethylhept-3-enoate
PubChem CID142114730
Molecular FormulaC30H49NO2S
Molecular Weight487.79 g/mol
Exact Mass487.35
IUPAC Name[(3R,8Z,12E)-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-yl] (E)-2,2-dimethylhept-3-enoate
SMILESCCC/C=C/C(C)(C)C(=O)O[C@H](C(C)C)C(C)CCC/C(C)=C\CC/C(C)=C/c1csc(C)n1
InChIInChI=1S/C30H49NO2S/c1-10-11-12-19-30(8,9)29(32)33-28(22(2)3)25(6)18-14-16-23(4)15-13-17-24(5)20-27-21-34-26(7)31-27/h12,15,19-22,25,28H,10-11,13-14,16-18H2,1-9H3/b19-12+,23-15-,24-20+/t25?,28-/m1/s1
InChIKeyGRCHDOOJRTWVFO-JNFWTCGPSA-N
XLogP9.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.79
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,8Z,12E)-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-yl] (E)-2,2-dimethylhept-3-enoate?
The IUPAC name of [(3R,8Z,12E)-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-yl] (E)-2,2-dimethylhept-3-enoate (CID 142114730) is [(3R,8Z,12E)-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-yl] (E)-2,2-dimethylhept-3-enoate.
What is the SMILES notation for [(3R,8Z,12E)-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-yl] (E)-2,2-dimethylhept-3-enoate?
The canonical SMILES for [(3R,8Z,12E)-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-yl] (E)-2,2-dimethylhept-3-enoate is CCC/C=C/C(C)(C)C(=O)O[C@H](C(C)C)C(C)CCC/C(C)=C\CC/C(C)=C/c1csc(C)n1.
What is the InChIKey of [(3R,8Z,12E)-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-yl] (E)-2,2-dimethylhept-3-enoate?
The InChIKey is GRCHDOOJRTWVFO-JNFWTCGPSA-N. The full InChI is InChI=1S/C30H49NO2S/c1-10-11-12-19-30(8,9)29(32)33-28(22(2)3)25(6)18-14-16-23(4)15-13-17-24(5)20-27-21-34-26(7)31-27/h12,15,19-22,25,28H,10-11,13-14,16-18H2,1-9H3/b19-12+,23-15-,24-20+/t25?,28-/m1/s1.
What are the key properties of [(3R,8Z,12E)-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-yl] (E)-2,2-dimethylhept-3-enoate?
[(3R,8Z,12E)-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-yl] (E)-2,2-dimethylhept-3-enoate has a molecular weight of 487.79 g/mol, XLogP of 9.34, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8Z,12E)-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-yl] (E)-2,2-dimethylhept-3-enoate is sourced from PubChem (CID 142114730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).