methyl (2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoate

C19H30O2 — CID 88872176

IUPACmethyl (2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoate
SMILESC/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)OC)C(C)(C)C
InChIInChI=1S/C19H30O2/c1-8-17(19(4,5)6)14-15(2)12-10-9-11-13-16(3)18(20)21-7/h8,10,12-14H,9,11H2,1-7H3/b12-10+,15-14+,16-13+,17-8+
InChIKeyXLCWZNAYEYCNLJ-TUFAIYLKSA-N
MW290.45 g/mol
LogP5.38
Rot. Bonds6

About methyl (2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoate

methyl (2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoate (PubChem CID 88872176) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is methyl (2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoate
PubChem CID88872176
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Namemethyl (2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoate
SMILESC/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)OC)C(C)(C)C
InChIInChI=1S/C19H30O2/c1-8-17(19(4,5)6)14-15(2)12-10-9-11-13-16(3)18(20)21-7/h8,10,12-14H,9,11H2,1-7H3/b12-10+,15-14+,16-13+,17-8+
InChIKeyXLCWZNAYEYCNLJ-TUFAIYLKSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoate?
The IUPAC name of methyl (2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoate (CID 88872176) is methyl (2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoate.
What is the SMILES notation for methyl (2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoate?
The canonical SMILES for methyl (2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoate is C/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoate?
The InChIKey is XLCWZNAYEYCNLJ-TUFAIYLKSA-N. The full InChI is InChI=1S/C19H30O2/c1-8-17(19(4,5)6)14-15(2)12-10-9-11-13-16(3)18(20)21-7/h8,10,12-14H,9,11H2,1-7H3/b12-10+,15-14+,16-13+,17-8+.
What are the key properties of methyl (2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoate?
methyl (2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoate has a molecular weight of 290.45 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoate is sourced from PubChem (CID 88872176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).