2-methylpropyl (2E,4E)-hexa-2,4-dienoate

C10H16O2 — CID 6437419

IUPAC2-methylpropyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(C)C
InChIInChI=1S/C10H16O2/c1-4-5-6-7-10(11)12-8-9(2)3/h4-7,9H,8H2,1-3H3/b5-4+,7-6+
InChIKeyLPMAVIRJZLOTCU-YTXTXJHMSA-N
MW168.24 g/mol
LogP2.32
Rot. Bonds4

About 2-methylpropyl (2E,4E)-hexa-2,4-dienoate

2-methylpropyl (2E,4E)-hexa-2,4-dienoate (PubChem CID 6437419) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-methylpropyl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name2-methylpropyl (2E,4E)-hexa-2,4-dienoate
PubChem CID6437419
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-methylpropyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(C)C
InChIInChI=1S/C10H16O2/c1-4-5-6-7-10(11)12-8-9(2)3/h4-7,9H,8H2,1-3H3/b5-4+,7-6+
InChIKeyLPMAVIRJZLOTCU-YTXTXJHMSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.32
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 2-methylpropyl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of 2-methylpropyl (2E,4E)-hexa-2,4-dienoate (CID 6437419) is 2-methylpropyl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for 2-methylpropyl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for 2-methylpropyl (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is LPMAVIRJZLOTCU-YTXTXJHMSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-5-6-7-10(11)12-8-9(2)3/h4-7,9H,8H2,1-3H3/b5-4+,7-6+.
What are the key properties of 2-methylpropyl (2E,4E)-hexa-2,4-dienoate?
2-methylpropyl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 168.24 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 6437419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).