[(3Z,5E)-5-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]hepta-1,3,5-trien-2-yl] 2,2-dimethylbutanoate

C27H40O3 — CID 126724965

IUPAC[(3Z,5E)-5-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]hepta-1,3,5-trien-2-yl] 2,2-dimethylbutanoate
SMILESC=C(/C=C\C(=C/C)C(C)(C)c1ccc(OC(C)(C)CC)cc1)OC(=O)C(C)(C)CC
InChIInChI=1S/C27H40O3/c1-11-21(15-14-20(4)29-24(28)25(5,6)12-2)27(9,10)22-16-18-23(19-17-22)30-26(7,8)13-3/h11,14-19H,4,12-13H2,1-3,5-10H3/b15-14-,21-11+
InChIKeyLWPXLHSLGDTMGF-DYENBZIJSA-N
MW412.61 g/mol
LogP7.53
Rot. Bonds10

About [(3Z,5E)-5-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]hepta-1,3,5-trien-2-yl] 2,2-dimethylbutanoate

[(3Z,5E)-5-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]hepta-1,3,5-trien-2-yl] 2,2-dimethylbutanoate (PubChem CID 126724965) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is [(3Z,5E)-5-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]hepta-1,3,5-trien-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(3Z,5E)-5-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]hepta-1,3,5-trien-2-yl] 2,2-dimethylbutanoate
PubChem CID126724965
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name[(3Z,5E)-5-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]hepta-1,3,5-trien-2-yl] 2,2-dimethylbutanoate
SMILESC=C(/C=C\C(=C/C)C(C)(C)c1ccc(OC(C)(C)CC)cc1)OC(=O)C(C)(C)CC
InChIInChI=1S/C27H40O3/c1-11-21(15-14-20(4)29-24(28)25(5,6)12-2)27(9,10)22-16-18-23(19-17-22)30-26(7,8)13-3/h11,14-19H,4,12-13H2,1-3,5-10H3/b15-14-,21-11+
InChIKeyLWPXLHSLGDTMGF-DYENBZIJSA-N
XLogP7.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5E)-5-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]hepta-1,3,5-trien-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(3Z,5E)-5-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]hepta-1,3,5-trien-2-yl] 2,2-dimethylbutanoate (CID 126724965) is [(3Z,5E)-5-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]hepta-1,3,5-trien-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(3Z,5E)-5-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]hepta-1,3,5-trien-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(3Z,5E)-5-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]hepta-1,3,5-trien-2-yl] 2,2-dimethylbutanoate is C=C(/C=C\C(=C/C)C(C)(C)c1ccc(OC(C)(C)CC)cc1)OC(=O)C(C)(C)CC.
What is the InChIKey of [(3Z,5E)-5-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]hepta-1,3,5-trien-2-yl] 2,2-dimethylbutanoate?
The InChIKey is LWPXLHSLGDTMGF-DYENBZIJSA-N. The full InChI is InChI=1S/C27H40O3/c1-11-21(15-14-20(4)29-24(28)25(5,6)12-2)27(9,10)22-16-18-23(19-17-22)30-26(7,8)13-3/h11,14-19H,4,12-13H2,1-3,5-10H3/b15-14-,21-11+.
What are the key properties of [(3Z,5E)-5-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]hepta-1,3,5-trien-2-yl] 2,2-dimethylbutanoate?
[(3Z,5E)-5-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]hepta-1,3,5-trien-2-yl] 2,2-dimethylbutanoate has a molecular weight of 412.61 g/mol, XLogP of 7.53, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E)-5-[2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]hepta-1,3,5-trien-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 126724965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).