[(6E,8E)-3-hydroxy-4-methyl-5-oxodeca-6,8-dienyl] butanoate

C15H24O4 — CID 58753303

IUPAC[(6E,8E)-3-hydroxy-4-methyl-5-oxodeca-6,8-dienyl] butanoate
SMILESC/C=C/C=C/C(=O)C(C)C(O)CCOC(=O)CCC
InChIInChI=1S/C15H24O4/c1-4-6-7-9-13(16)12(3)14(17)10-11-19-15(18)8-5-2/h4,6-7,9,12,14,17H,5,8,10-11H2,1-3H3/b6-4+,9-7+
InChIKeyJFTFYNLSEMJPNX-ADIUVMHLSA-N
MW268.35 g/mol
LogP2.42
Rot. Bonds9

About [(6E,8E)-3-hydroxy-4-methyl-5-oxodeca-6,8-dienyl] butanoate

[(6E,8E)-3-hydroxy-4-methyl-5-oxodeca-6,8-dienyl] butanoate (PubChem CID 58753303) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is [(6E,8E)-3-hydroxy-4-methyl-5-oxodeca-6,8-dienyl] butanoate.

Molecular Properties

Compound Name[(6E,8E)-3-hydroxy-4-methyl-5-oxodeca-6,8-dienyl] butanoate
PubChem CID58753303
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name[(6E,8E)-3-hydroxy-4-methyl-5-oxodeca-6,8-dienyl] butanoate
SMILESC/C=C/C=C/C(=O)C(C)C(O)CCOC(=O)CCC
InChIInChI=1S/C15H24O4/c1-4-6-7-9-13(16)12(3)14(17)10-11-19-15(18)8-5-2/h4,6-7,9,12,14,17H,5,8,10-11H2,1-3H3/b6-4+,9-7+
InChIKeyJFTFYNLSEMJPNX-ADIUVMHLSA-N
XLogP2.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-chlorobutyl butanoate
CID 11622436
3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid
CID 135368703
2-methoxyethyl butanoate;tris(prop-1-ene)
CID 173481556
2-butanoyloxyethyl butanoate;methane
CID 161018761
ethyl (4E,6E)-2-acetyl-3-oxoocta-4,6-dienoate
CID 10632895
3-(disulfanyl)hexyl butanoate
CID 139761472
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
methane;propyl butanoate
CID 157187060
butyl butanoate;propane-1,2-diol
CID 159909381
3-methylbutyl nonadecanoate
CID 139899156
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
propan-2-yloxymethyl butanoate
CID 87360583

Frequently Asked Questions

What is the IUPAC name of [(6E,8E)-3-hydroxy-4-methyl-5-oxodeca-6,8-dienyl] butanoate?
The IUPAC name of [(6E,8E)-3-hydroxy-4-methyl-5-oxodeca-6,8-dienyl] butanoate (CID 58753303) is [(6E,8E)-3-hydroxy-4-methyl-5-oxodeca-6,8-dienyl] butanoate.
What is the SMILES notation for [(6E,8E)-3-hydroxy-4-methyl-5-oxodeca-6,8-dienyl] butanoate?
The canonical SMILES for [(6E,8E)-3-hydroxy-4-methyl-5-oxodeca-6,8-dienyl] butanoate is C/C=C/C=C/C(=O)C(C)C(O)CCOC(=O)CCC.
What is the InChIKey of [(6E,8E)-3-hydroxy-4-methyl-5-oxodeca-6,8-dienyl] butanoate?
The InChIKey is JFTFYNLSEMJPNX-ADIUVMHLSA-N. The full InChI is InChI=1S/C15H24O4/c1-4-6-7-9-13(16)12(3)14(17)10-11-19-15(18)8-5-2/h4,6-7,9,12,14,17H,5,8,10-11H2,1-3H3/b6-4+,9-7+.
What are the key properties of [(6E,8E)-3-hydroxy-4-methyl-5-oxodeca-6,8-dienyl] butanoate?
[(6E,8E)-3-hydroxy-4-methyl-5-oxodeca-6,8-dienyl] butanoate has a molecular weight of 268.35 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,8E)-3-hydroxy-4-methyl-5-oxodeca-6,8-dienyl] butanoate is sourced from PubChem (CID 58753303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).