propan-2-yl (2E,4E)-3,6,8,9-tetramethyldeca-2,4-dienoate

C17H30O2 — CID 21437679

IUPACpropan-2-yl (2E,4E)-3,6,8,9-tetramethyldeca-2,4-dienoate
SMILESCC(/C=C/C(C)CC(C)C(C)C)=C\C(=O)OC(C)C
InChIInChI=1S/C17H30O2/c1-12(2)16(7)10-14(5)8-9-15(6)11-17(18)19-13(3)4/h8-9,11-14,16H,10H2,1-7H3/b9-8+,15-11+
InChIKeyDBHRSTBZXSOBRH-QCTDOKRBSA-N
MW266.43 g/mol
LogP4.76
Rot. Bonds7

About propan-2-yl (2E,4E)-3,6,8,9-tetramethyldeca-2,4-dienoate

propan-2-yl (2E,4E)-3,6,8,9-tetramethyldeca-2,4-dienoate (PubChem CID 21437679) has the molecular formula C17H30O2 and a molecular weight of 266.43 g/mol. Its IUPAC name is propan-2-yl (2E,4E)-3,6,8,9-tetramethyldeca-2,4-dienoate.

Molecular Properties

Compound Namepropan-2-yl (2E,4E)-3,6,8,9-tetramethyldeca-2,4-dienoate
PubChem CID21437679
Molecular FormulaC17H30O2
Molecular Weight266.43 g/mol
Exact Mass266.22
IUPAC Namepropan-2-yl (2E,4E)-3,6,8,9-tetramethyldeca-2,4-dienoate
SMILESCC(/C=C/C(C)CC(C)C(C)C)=C\C(=O)OC(C)C
InChIInChI=1S/C17H30O2/c1-12(2)16(7)10-14(5)8-9-15(6)11-17(18)19-13(3)4/h8-9,11-14,16H,10H2,1-7H3/b9-8+,15-11+
InChIKeyDBHRSTBZXSOBRH-QCTDOKRBSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 propan-2-yl (2E,4E)-3,6,8,9-tetramethyldeca-2,4-dienoate?
The IUPAC name of propan-2-yl (2E,4E)-3,6,8,9-tetramethyldeca-2,4-dienoate (CID 21437679) is propan-2-yl (2E,4E)-3,6,8,9-tetramethyldeca-2,4-dienoate.
What is the SMILES notation for propan-2-yl (2E,4E)-3,6,8,9-tetramethyldeca-2,4-dienoate?
The canonical SMILES for propan-2-yl (2E,4E)-3,6,8,9-tetramethyldeca-2,4-dienoate is CC(/C=C/C(C)CC(C)C(C)C)=C\C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2E,4E)-3,6,8,9-tetramethyldeca-2,4-dienoate?
The InChIKey is DBHRSTBZXSOBRH-QCTDOKRBSA-N. The full InChI is InChI=1S/C17H30O2/c1-12(2)16(7)10-14(5)8-9-15(6)11-17(18)19-13(3)4/h8-9,11-14,16H,10H2,1-7H3/b9-8+,15-11+.
What are the key properties of propan-2-yl (2E,4E)-3,6,8,9-tetramethyldeca-2,4-dienoate?
propan-2-yl (2E,4E)-3,6,8,9-tetramethyldeca-2,4-dienoate has a molecular weight of 266.43 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E,4E)-3,6,8,9-tetramethyldeca-2,4-dienoate is sourced from PubChem (CID 21437679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).