propan-2-yl (2E)-nona-2,8-dienoate

C12H20O2 — CID 5362671

IUPACpropan-2-yl (2E)-nona-2,8-dienoate
SMILESC=CCCCC/C=C/C(=O)OC(C)C
InChIInChI=1S/C12H20O2/c1-4-5-6-7-8-9-10-12(13)14-11(2)3/h4,9-11H,1,5-8H2,2-3H3/b10-9+
InChIKeyVKKSGUARFGQUQV-MDZDMXLPSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds7

About propan-2-yl (2E)-nona-2,8-dienoate

propan-2-yl (2E)-nona-2,8-dienoate (PubChem CID 5362671) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is propan-2-yl (2E)-nona-2,8-dienoate.

Molecular Properties

Compound Namepropan-2-yl (2E)-nona-2,8-dienoate
PubChem CID5362671
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namepropan-2-yl (2E)-nona-2,8-dienoate
SMILESC=CCCCC/C=C/C(=O)OC(C)C
InChIInChI=1S/C12H20O2/c1-4-5-6-7-8-9-10-12(13)14-11(2)3/h4,9-11H,1,5-8H2,2-3H3/b10-9+
InChIKeyVKKSGUARFGQUQV-MDZDMXLPSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E)-nona-2,8-dienoate?
The IUPAC name of propan-2-yl (2E)-nona-2,8-dienoate (CID 5362671) is propan-2-yl (2E)-nona-2,8-dienoate.
What is the SMILES notation for propan-2-yl (2E)-nona-2,8-dienoate?
The canonical SMILES for propan-2-yl (2E)-nona-2,8-dienoate is C=CCCCC/C=C/C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2E)-nona-2,8-dienoate?
The InChIKey is VKKSGUARFGQUQV-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-5-6-7-8-9-10-12(13)14-11(2)3/h4,9-11H,1,5-8H2,2-3H3/b10-9+.
What are the key properties of propan-2-yl (2E)-nona-2,8-dienoate?
propan-2-yl (2E)-nona-2,8-dienoate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 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)-nona-2,8-dienoate is sourced from PubChem (CID 5362671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).