[(2R)-but-3-en-2-yl] 3-oxooct-7-enoate

C12H18O3 — CID 10921757

IUPAC[(2R)-but-3-en-2-yl] 3-oxooct-7-enoate
SMILESC=CCCCC(=O)CC(=O)O[C@H](C)C=C
InChIInChI=1S/C12H18O3/c1-4-6-7-8-11(13)9-12(14)15-10(3)5-2/h4-5,10H,1-2,6-9H2,3H3/t10-/m1/s1
InChIKeyHLTWPTWRQJHTSK-SNVBAGLBSA-N
MW210.27 g/mol
LogP2.42
Rot. Bonds8

About [(2R)-but-3-en-2-yl] 3-oxooct-7-enoate

[(2R)-but-3-en-2-yl] 3-oxooct-7-enoate (PubChem CID 10921757) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(2R)-but-3-en-2-yl] 3-oxooct-7-enoate.

Molecular Properties

Compound Name[(2R)-but-3-en-2-yl] 3-oxooct-7-enoate
PubChem CID10921757
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(2R)-but-3-en-2-yl] 3-oxooct-7-enoate
SMILESC=CCCCC(=O)CC(=O)O[C@H](C)C=C
InChIInChI=1S/C12H18O3/c1-4-6-7-8-11(13)9-12(14)15-10(3)5-2/h4-5,10H,1-2,6-9H2,3H3/t10-/m1/s1
InChIKeyHLTWPTWRQJHTSK-SNVBAGLBSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.42
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-but-3-en-2-yl] 3-oxooct-7-enoate?
The IUPAC name of [(2R)-but-3-en-2-yl] 3-oxooct-7-enoate (CID 10921757) is [(2R)-but-3-en-2-yl] 3-oxooct-7-enoate.
What is the SMILES notation for [(2R)-but-3-en-2-yl] 3-oxooct-7-enoate?
The canonical SMILES for [(2R)-but-3-en-2-yl] 3-oxooct-7-enoate is C=CCCCC(=O)CC(=O)O[C@H](C)C=C.
What is the InChIKey of [(2R)-but-3-en-2-yl] 3-oxooct-7-enoate?
The InChIKey is HLTWPTWRQJHTSK-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-6-7-8-11(13)9-12(14)15-10(3)5-2/h4-5,10H,1-2,6-9H2,3H3/t10-/m1/s1.
What are the key properties of [(2R)-but-3-en-2-yl] 3-oxooct-7-enoate?
[(2R)-but-3-en-2-yl] 3-oxooct-7-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-but-3-en-2-yl] 3-oxooct-7-enoate is sourced from PubChem (CID 10921757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).