propan-2-yl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate

C25H36O2S — CID 25187972

IUPACpropan-2-yl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)OC(C)C
InChIInChI=1S/C25H36O2S/c1-19(2)11-9-12-21(5)13-10-14-22(6)17-18-28-24-16-8-7-15-23(24)25(26)27-20(3)4/h7-8,11,13,15-17,20H,9-10,12,14,18H2,1-6H3/b21-13+,22-17+
InChIKeyANDHAMDHAMHCNK-BRAPJGFWSA-N
MW400.63 g/mol
LogP7.76
Rot. Bonds11

About propan-2-yl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate

propan-2-yl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate (PubChem CID 25187972) has the molecular formula C25H36O2S and a molecular weight of 400.63 g/mol. Its IUPAC name is propan-2-yl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
PubChem CID25187972
Molecular FormulaC25H36O2S
Molecular Weight400.63 g/mol
Exact Mass400.24
IUPAC Namepropan-2-yl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)OC(C)C
InChIInChI=1S/C25H36O2S/c1-19(2)11-9-12-21(5)13-10-14-22(6)17-18-28-24-16-8-7-15-23(24)25(26)27-20(3)4/h7-8,11,13,15-17,20H,9-10,12,14,18H2,1-6H3/b21-13+,22-17+
InChIKeyANDHAMDHAMHCNK-BRAPJGFWSA-N
XLogP7.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 propan-2-yl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
The IUPAC name of propan-2-yl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate (CID 25187972) is propan-2-yl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate.
What is the SMILES notation for propan-2-yl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
The canonical SMILES for propan-2-yl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
The InChIKey is ANDHAMDHAMHCNK-BRAPJGFWSA-N. The full InChI is InChI=1S/C25H36O2S/c1-19(2)11-9-12-21(5)13-10-14-22(6)17-18-28-24-16-8-7-15-23(24)25(26)27-20(3)4/h7-8,11,13,15-17,20H,9-10,12,14,18H2,1-6H3/b21-13+,22-17+.
What are the key properties of propan-2-yl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate?
propan-2-yl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate has a molecular weight of 400.63 g/mol, XLogP of 7.76, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoate is sourced from PubChem (CID 25187972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).