[(2E)-penta-2,4-dienoyl] hept-6-enoate

C12H16O3 — CID 174531308

IUPAC[(2E)-penta-2,4-dienoyl] hept-6-enoate
SMILESC=C/C=C/C(=O)OC(=O)CCCCC=C
InChIInChI=1S/C12H16O3/c1-3-5-7-8-10-12(14)15-11(13)9-6-4-2/h3-4,6,9H,1-2,5,7-8,10H2/b9-6+
InChIKeySDNVDISJQPEUPS-RMKNXTFCSA-N
MW208.26 g/mol
LogP2.54
Rot. Bonds7

About [(2E)-penta-2,4-dienoyl] hept-6-enoate

[(2E)-penta-2,4-dienoyl] hept-6-enoate (PubChem CID 174531308) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is [(2E)-penta-2,4-dienoyl] hept-6-enoate.

Molecular Properties

Compound Name[(2E)-penta-2,4-dienoyl] hept-6-enoate
PubChem CID174531308
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name[(2E)-penta-2,4-dienoyl] hept-6-enoate
SMILESC=C/C=C/C(=O)OC(=O)CCCCC=C
InChIInChI=1S/C12H16O3/c1-3-5-7-8-10-12(14)15-11(13)9-6-4-2/h3-4,6,9H,1-2,5,7-8,10H2/b9-6+
InChIKeySDNVDISJQPEUPS-RMKNXTFCSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enoyl undec-10-enoate;zinc
CID 174962739
sulfanyl undec-10-enoate
CID 87067735
dec-9-eneperoxoic acid
CID 177164421
silyl hept-6-enoate
CID 154077289
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
but-3-enyl hept-6-enoate
CID 86101121
ethyl hept-6-enoate
CID 560341
2,3-dihydroxypropanoyl undec-10-enoate
CID 22325969
diprop-2-enoyl pentanedioate
CID 54164041
acetic acid;acetyl hex-5-enoate
CID 174849963
1-hydroxyhex-1-enyl undec-10-enoate
CID 173165228
dihexadecanoyl but-2-enedioate
CID 90876992

Frequently Asked Questions

What is the IUPAC name of [(2E)-penta-2,4-dienoyl] hept-6-enoate?
The IUPAC name of [(2E)-penta-2,4-dienoyl] hept-6-enoate (CID 174531308) is [(2E)-penta-2,4-dienoyl] hept-6-enoate.
What is the SMILES notation for [(2E)-penta-2,4-dienoyl] hept-6-enoate?
The canonical SMILES for [(2E)-penta-2,4-dienoyl] hept-6-enoate is C=C/C=C/C(=O)OC(=O)CCCCC=C.
What is the InChIKey of [(2E)-penta-2,4-dienoyl] hept-6-enoate?
The InChIKey is SDNVDISJQPEUPS-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-5-7-8-10-12(14)15-11(13)9-6-4-2/h3-4,6,9H,1-2,5,7-8,10H2/b9-6+.
What are the key properties of [(2E)-penta-2,4-dienoyl] hept-6-enoate?
[(2E)-penta-2,4-dienoyl] hept-6-enoate has a molecular weight of 208.26 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-penta-2,4-dienoyl] hept-6-enoate is sourced from PubChem (CID 174531308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).