(4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate

C15H26O3 — CID 6429157

IUPAC(4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate
SMILESC=C(C)C(O)CC(COC(=O)C(C)CC)C(=C)C
InChIInChI=1S/C15H26O3/c1-7-12(6)15(17)18-9-13(10(2)3)8-14(16)11(4)5/h12-14,16H,2,4,7-9H2,1,3,5-6H3
InChIKeyYQYGOUBLFZCTSE-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.10
Rot. Bonds8

About (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate

(4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate (PubChem CID 6429157) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate.

Molecular Properties

Compound Name(4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate
PubChem CID6429157
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate
SMILESC=C(C)C(O)CC(COC(=O)C(C)CC)C(=C)C
InChIInChI=1S/C15H26O3/c1-7-12(6)15(17)18-9-13(10(2)3)8-14(16)11(4)5/h12-14,16H,2,4,7-9H2,1,3,5-6H3
InChIKeyYQYGOUBLFZCTSE-UHFFFAOYSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate?
The IUPAC name of (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate (CID 6429157) is (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate.
What is the SMILES notation for (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate?
The canonical SMILES for (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate is C=C(C)C(O)CC(COC(=O)C(C)CC)C(=C)C.
What is the InChIKey of (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate?
The InChIKey is YQYGOUBLFZCTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-7-12(6)15(17)18-9-13(10(2)3)8-14(16)11(4)5/h12-14,16H,2,4,7-9H2,1,3,5-6H3.
What are the key properties of (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate?
(4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate has a molecular weight of 254.37 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-5-methyl-2-prop-1-en-2-ylhex-5-enyl) 2-methylbutanoate is sourced from PubChem (CID 6429157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).