propan-2-yl (2E,4E)-hexa-2,4-dienoate

C9H14O2 — CID 5368972

IUPACpropan-2-yl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC(C)C
InChIInChI=1S/C9H14O2/c1-4-5-6-7-9(10)11-8(2)3/h4-8H,1-3H3/b5-4+,7-6+
InChIKeyPERLTXCUPZSJTA-YTXTXJHMSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds3

About propan-2-yl (2E,4E)-hexa-2,4-dienoate

propan-2-yl (2E,4E)-hexa-2,4-dienoate (PubChem CID 5368972) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is propan-2-yl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Namepropan-2-yl (2E,4E)-hexa-2,4-dienoate
PubChem CID5368972
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namepropan-2-yl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC(C)C
InChIInChI=1S/C9H14O2/c1-4-5-6-7-9(10)11-8(2)3/h4-8H,1-3H3/b5-4+,7-6+
InChIKeyPERLTXCUPZSJTA-YTXTXJHMSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
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)-hexa-2,4-dienoate?
The IUPAC name of propan-2-yl (2E,4E)-hexa-2,4-dienoate (CID 5368972) is propan-2-yl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for propan-2-yl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for propan-2-yl (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is PERLTXCUPZSJTA-YTXTXJHMSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-5-6-7-9(10)11-8(2)3/h4-8H,1-3H3/b5-4+,7-6+.
What are the key properties of propan-2-yl (2E,4E)-hexa-2,4-dienoate?
propan-2-yl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 154.21 g/mol, XLogP of 2.07, 3 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)-hexa-2,4-dienoate is sourced from PubChem (CID 5368972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).