butyl 2,3-dihydroxyhept-6-enoate

C11H20O4 — CID 174798890

IUPACbutyl 2,3-dihydroxyhept-6-enoate
SMILESC=CCCC(O)C(O)C(=O)OCCCC
InChIInChI=1S/C11H20O4/c1-3-5-7-9(12)10(13)11(14)15-8-6-4-2/h3,9-10,12-13H,1,4-8H2,2H3
InChIKeyAAQPEYDXSNNVTH-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.02
Rot. Bonds8

About butyl 2,3-dihydroxyhept-6-enoate

butyl 2,3-dihydroxyhept-6-enoate (PubChem CID 174798890) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is butyl 2,3-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namebutyl 2,3-dihydroxyhept-6-enoate
PubChem CID174798890
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namebutyl 2,3-dihydroxyhept-6-enoate
SMILESC=CCCC(O)C(O)C(=O)OCCCC
InChIInChI=1S/C11H20O4/c1-3-5-7-9(12)10(13)11(14)15-8-6-4-2/h3,9-10,12-13H,1,4-8H2,2H3
InChIKeyAAQPEYDXSNNVTH-UHFFFAOYSA-N
XLogP1.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2,3-dihydroxyhept-6-enoate?
The IUPAC name of butyl 2,3-dihydroxyhept-6-enoate (CID 174798890) is butyl 2,3-dihydroxyhept-6-enoate.
What is the SMILES notation for butyl 2,3-dihydroxyhept-6-enoate?
The canonical SMILES for butyl 2,3-dihydroxyhept-6-enoate is C=CCCC(O)C(O)C(=O)OCCCC.
What is the InChIKey of butyl 2,3-dihydroxyhept-6-enoate?
The InChIKey is AAQPEYDXSNNVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-5-7-9(12)10(13)11(14)15-8-6-4-2/h3,9-10,12-13H,1,4-8H2,2H3.
What are the key properties of butyl 2,3-dihydroxyhept-6-enoate?
butyl 2,3-dihydroxyhept-6-enoate has a molecular weight of 216.28 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,3-dihydroxyhept-6-enoate is sourced from PubChem (CID 174798890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).