(6-hydroxy-2,6-dimethylocta-2,7-dienyl) 3-methylbutanoate

C15H26O3 — CID 162939932

IUPAC(6-hydroxy-2,6-dimethylocta-2,7-dienyl) 3-methylbutanoate
SMILESC=CC(C)(O)CCC=C(C)COC(=O)CC(C)C
InChIInChI=1S/C15H26O3/c1-6-15(5,17)9-7-8-13(4)11-18-14(16)10-12(2)3/h6,8,12,17H,1,7,9-11H2,2-5H3
InChIKeyKJYMNPLQWSOOKV-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.24
Rot. Bonds8

About (6-hydroxy-2,6-dimethylocta-2,7-dienyl) 3-methylbutanoate

(6-hydroxy-2,6-dimethylocta-2,7-dienyl) 3-methylbutanoate (PubChem CID 162939932) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (6-hydroxy-2,6-dimethylocta-2,7-dienyl) 3-methylbutanoate.

Molecular Properties

Compound Name(6-hydroxy-2,6-dimethylocta-2,7-dienyl) 3-methylbutanoate
PubChem CID162939932
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(6-hydroxy-2,6-dimethylocta-2,7-dienyl) 3-methylbutanoate
SMILESC=CC(C)(O)CCC=C(C)COC(=O)CC(C)C
InChIInChI=1S/C15H26O3/c1-6-15(5,17)9-7-8-13(4)11-18-14(16)10-12(2)3/h6,8,12,17H,1,7,9-11H2,2-5H3
InChIKeyKJYMNPLQWSOOKV-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Linalyl isobutyrate
CID 6532
Linalyl isovalerate
CID 240119
Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Linalyl butyrate
CID 62321
Geranyl isovalerate
CID 5362830
Hept-2-enyl isovalerate
CID 3023610
HEPT-2-enyl isovalerate, (2E)-
CID 6366434
Butanoic acid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester
CID 19802
Butanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester
CID 112139
Neryl 2-methylbutanoate
CID 6429034
[(2E,6E,8R,10S)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trienyl] acetate
CID 10827791

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-2,6-dimethylocta-2,7-dienyl) 3-methylbutanoate?
The IUPAC name of (6-hydroxy-2,6-dimethylocta-2,7-dienyl) 3-methylbutanoate (CID 162939932) is (6-hydroxy-2,6-dimethylocta-2,7-dienyl) 3-methylbutanoate.
What is the SMILES notation for (6-hydroxy-2,6-dimethylocta-2,7-dienyl) 3-methylbutanoate?
The canonical SMILES for (6-hydroxy-2,6-dimethylocta-2,7-dienyl) 3-methylbutanoate is C=CC(C)(O)CCC=C(C)COC(=O)CC(C)C.
What is the InChIKey of (6-hydroxy-2,6-dimethylocta-2,7-dienyl) 3-methylbutanoate?
The InChIKey is KJYMNPLQWSOOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-6-15(5,17)9-7-8-13(4)11-18-14(16)10-12(2)3/h6,8,12,17H,1,7,9-11H2,2-5H3.
What are the key properties of (6-hydroxy-2,6-dimethylocta-2,7-dienyl) 3-methylbutanoate?
(6-hydroxy-2,6-dimethylocta-2,7-dienyl) 3-methylbutanoate has a molecular weight of 254.37 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-2,6-dimethylocta-2,7-dienyl) 3-methylbutanoate is sourced from PubChem (CID 162939932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).