[(E,5S)-5-hydroxydec-6-enyl] 2,2-dimethylpropanoate

C15H28O3 — CID 134992755

IUPAC[(E,5S)-5-hydroxydec-6-enyl] 2,2-dimethylpropanoate
SMILESCCC/C=C/[C@@H](O)CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C15H28O3/c1-5-6-7-10-13(16)11-8-9-12-18-14(17)15(2,3)4/h7,10,13,16H,5-6,8-9,11-12H2,1-4H3/b10-7+/t13-/m1/s1
InChIKeyIXAPBFRTBOINAP-UTSBKAFOSA-N
MW256.39 g/mol
LogP3.46
Rot. Bonds8

About [(E,5S)-5-hydroxydec-6-enyl] 2,2-dimethylpropanoate

[(E,5S)-5-hydroxydec-6-enyl] 2,2-dimethylpropanoate (PubChem CID 134992755) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is [(E,5S)-5-hydroxydec-6-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,5S)-5-hydroxydec-6-enyl] 2,2-dimethylpropanoate
PubChem CID134992755
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name[(E,5S)-5-hydroxydec-6-enyl] 2,2-dimethylpropanoate
SMILESCCC/C=C/[C@@H](O)CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C15H28O3/c1-5-6-7-10-13(16)11-8-9-12-18-14(17)15(2,3)4/h7,10,13,16H,5-6,8-9,11-12H2,1-4H3/b10-7+/t13-/m1/s1
InChIKeyIXAPBFRTBOINAP-UTSBKAFOSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.46
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 [(E,5S)-5-hydroxydec-6-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,5S)-5-hydroxydec-6-enyl] 2,2-dimethylpropanoate (CID 134992755) is [(E,5S)-5-hydroxydec-6-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,5S)-5-hydroxydec-6-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,5S)-5-hydroxydec-6-enyl] 2,2-dimethylpropanoate is CCC/C=C/[C@@H](O)CCCCOC(=O)C(C)(C)C.
What is the InChIKey of [(E,5S)-5-hydroxydec-6-enyl] 2,2-dimethylpropanoate?
The InChIKey is IXAPBFRTBOINAP-UTSBKAFOSA-N. The full InChI is InChI=1S/C15H28O3/c1-5-6-7-10-13(16)11-8-9-12-18-14(17)15(2,3)4/h7,10,13,16H,5-6,8-9,11-12H2,1-4H3/b10-7+/t13-/m1/s1.
What are the key properties of [(E,5S)-5-hydroxydec-6-enyl] 2,2-dimethylpropanoate?
[(E,5S)-5-hydroxydec-6-enyl] 2,2-dimethylpropanoate has a molecular weight of 256.39 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5S)-5-hydroxydec-6-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134992755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).