butyl 5-hydroxy-3-oxohept-6-enoate

C11H18O4 — CID 85320990

IUPACbutyl 5-hydroxy-3-oxohept-6-enoate
SMILESC=CC(O)CC(=O)CC(=O)OCCCC
InChIInChI=1S/C11H18O4/c1-3-5-6-15-11(14)8-10(13)7-9(12)4-2/h4,9,12H,2-3,5-8H2,1H3
InChIKeyCPRVCOXGZRKNBY-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.23
Rot. Bonds8

About butyl 5-hydroxy-3-oxohept-6-enoate

butyl 5-hydroxy-3-oxohept-6-enoate (PubChem CID 85320990) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is butyl 5-hydroxy-3-oxohept-6-enoate.

Molecular Properties

Compound Namebutyl 5-hydroxy-3-oxohept-6-enoate
PubChem CID85320990
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namebutyl 5-hydroxy-3-oxohept-6-enoate
SMILESC=CC(O)CC(=O)CC(=O)OCCCC
InChIInChI=1S/C11H18O4/c1-3-5-6-15-11(14)8-10(13)7-9(12)4-2/h4,9,12H,2-3,5-8H2,1H3
InChIKeyCPRVCOXGZRKNBY-UHFFFAOYSA-N
XLogP1.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 butyl 5-hydroxy-3-oxohept-6-enoate?
The IUPAC name of butyl 5-hydroxy-3-oxohept-6-enoate (CID 85320990) is butyl 5-hydroxy-3-oxohept-6-enoate.
What is the SMILES notation for butyl 5-hydroxy-3-oxohept-6-enoate?
The canonical SMILES for butyl 5-hydroxy-3-oxohept-6-enoate is C=CC(O)CC(=O)CC(=O)OCCCC.
What is the InChIKey of butyl 5-hydroxy-3-oxohept-6-enoate?
The InChIKey is CPRVCOXGZRKNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-5-6-15-11(14)8-10(13)7-9(12)4-2/h4,9,12H,2-3,5-8H2,1H3.
What are the key properties of butyl 5-hydroxy-3-oxohept-6-enoate?
butyl 5-hydroxy-3-oxohept-6-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-hydroxy-3-oxohept-6-enoate is sourced from PubChem (CID 85320990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).