[(3E,5Z)-hepta-1,3,5-trien-3-yl] 2-tert-butyl-4,4-dimethylpentanoate

C18H30O2 — CID 126604840

IUPAC[(3E,5Z)-hepta-1,3,5-trien-3-yl] 2-tert-butyl-4,4-dimethylpentanoate
SMILESC=C/C(=C\C=C/C)OC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H30O2/c1-9-11-12-14(10-2)20-16(19)15(18(6,7)8)13-17(3,4)5/h9-12,15H,2,13H2,1,3-8H3/b11-9-,14-12+
InChIKeyCPGYIVSMSPTAQQ-ZUJJVJDASA-N
MW278.44 g/mol
LogP5.27
Rot. Bonds5

About [(3E,5Z)-hepta-1,3,5-trien-3-yl] 2-tert-butyl-4,4-dimethylpentanoate

[(3E,5Z)-hepta-1,3,5-trien-3-yl] 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 126604840) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is [(3E,5Z)-hepta-1,3,5-trien-3-yl] 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name[(3E,5Z)-hepta-1,3,5-trien-3-yl] 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID126604840
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name[(3E,5Z)-hepta-1,3,5-trien-3-yl] 2-tert-butyl-4,4-dimethylpentanoate
SMILESC=C/C(=C\C=C/C)OC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H30O2/c1-9-11-12-14(10-2)20-16(19)15(18(6,7)8)13-17(3,4)5/h9-12,15H,2,13H2,1,3-8H3/b11-9-,14-12+
InChIKeyCPGYIVSMSPTAQQ-ZUJJVJDASA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(3E,5Z)-hepta-1,3,5-trien-3-yl] 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of [(3E,5Z)-hepta-1,3,5-trien-3-yl] 2-tert-butyl-4,4-dimethylpentanoate (CID 126604840) is [(3E,5Z)-hepta-1,3,5-trien-3-yl] 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for [(3E,5Z)-hepta-1,3,5-trien-3-yl] 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for [(3E,5Z)-hepta-1,3,5-trien-3-yl] 2-tert-butyl-4,4-dimethylpentanoate is C=C/C(=C\C=C/C)OC(=O)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of [(3E,5Z)-hepta-1,3,5-trien-3-yl] 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is CPGYIVSMSPTAQQ-ZUJJVJDASA-N. The full InChI is InChI=1S/C18H30O2/c1-9-11-12-14(10-2)20-16(19)15(18(6,7)8)13-17(3,4)5/h9-12,15H,2,13H2,1,3-8H3/b11-9-,14-12+.
What are the key properties of [(3E,5Z)-hepta-1,3,5-trien-3-yl] 2-tert-butyl-4,4-dimethylpentanoate?
[(3E,5Z)-hepta-1,3,5-trien-3-yl] 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 278.44 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5Z)-hepta-1,3,5-trien-3-yl] 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 126604840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).