propan-2-yl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate

C19H34O2 — CID 21437588

IUPACpropan-2-yl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
SMILESCC(/C=C/CC(C)CCCC(C)(C)C)=C\C(=O)OC(C)C
InChIInChI=1S/C19H34O2/c1-15(2)21-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+
InChIKeyMAEISQIRYYDHPQ-LDRANXPESA-N
MW294.48 g/mol
LogP5.68
Rot. Bonds8

About propan-2-yl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate

propan-2-yl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate (PubChem CID 21437588) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is propan-2-yl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate.

Molecular Properties

Compound Namepropan-2-yl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
PubChem CID21437588
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Namepropan-2-yl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
SMILESCC(/C=C/CC(C)CCCC(C)(C)C)=C\C(=O)OC(C)C
InChIInChI=1S/C19H34O2/c1-15(2)21-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+
InChIKeyMAEISQIRYYDHPQ-LDRANXPESA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.68
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)-3,7,11,11-tetramethyldodeca-2,4-dienoate?
The IUPAC name of propan-2-yl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate (CID 21437588) is propan-2-yl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate.
What is the SMILES notation for propan-2-yl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate?
The canonical SMILES for propan-2-yl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate is CC(/C=C/CC(C)CCCC(C)(C)C)=C\C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate?
The InChIKey is MAEISQIRYYDHPQ-LDRANXPESA-N. The full InChI is InChI=1S/C19H34O2/c1-15(2)21-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+.
What are the key properties of propan-2-yl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate?
propan-2-yl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate has a molecular weight of 294.48 g/mol, XLogP of 5.68, 8 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)-3,7,11,11-tetramethyldodeca-2,4-dienoate is sourced from PubChem (CID 21437588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).