5-hydroxyhept-6-enyl 2,2-dimethylpropanoate

C12H22O3 — CID 10680155

IUPAC5-hydroxyhept-6-enyl 2,2-dimethylpropanoate
SMILESC=CC(O)CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-5-10(13)8-6-7-9-15-11(14)12(2,3)4/h5,10,13H,1,6-9H2,2-4H3
InChIKeyUKHBNRHPOLNPPF-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.29
Rot. Bonds6

About 5-hydroxyhept-6-enyl 2,2-dimethylpropanoate

5-hydroxyhept-6-enyl 2,2-dimethylpropanoate (PubChem CID 10680155) has the molecular formula C12H22O3 and a molecular weight of 214.31 g/mol. Its IUPAC name is 5-hydroxyhept-6-enyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name5-hydroxyhept-6-enyl 2,2-dimethylpropanoate
PubChem CID10680155
Molecular FormulaC12H22O3
Molecular Weight214.31 g/mol
Exact Mass214.16
IUPAC Name5-hydroxyhept-6-enyl 2,2-dimethylpropanoate
SMILESC=CC(O)CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-5-10(13)8-6-7-9-15-11(14)12(2,3)4/h5,10,13H,1,6-9H2,2-4H3
InChIKeyUKHBNRHPOLNPPF-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-hydroxyhept-6-enyl 2,2-dimethylpropanoate?
The IUPAC name of 5-hydroxyhept-6-enyl 2,2-dimethylpropanoate (CID 10680155) is 5-hydroxyhept-6-enyl 2,2-dimethylpropanoate.
What is the SMILES notation for 5-hydroxyhept-6-enyl 2,2-dimethylpropanoate?
The canonical SMILES for 5-hydroxyhept-6-enyl 2,2-dimethylpropanoate is C=CC(O)CCCCOC(=O)C(C)(C)C.
What is the InChIKey of 5-hydroxyhept-6-enyl 2,2-dimethylpropanoate?
The InChIKey is UKHBNRHPOLNPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-10(13)8-6-7-9-15-11(14)12(2,3)4/h5,10,13H,1,6-9H2,2-4H3.
What are the key properties of 5-hydroxyhept-6-enyl 2,2-dimethylpropanoate?
5-hydroxyhept-6-enyl 2,2-dimethylpropanoate has a molecular weight of 214.31 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyhept-6-enyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10680155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).