3,7,9-trimethyldeca-2,6-dienyl 2-hydroxy-2-methylpropanoate

C17H30O3 — CID 166505158

IUPAC3,7,9-trimethyldeca-2,6-dienyl 2-hydroxy-2-methylpropanoate
SMILESCC(=CCOC(=O)C(C)(C)O)CCC=C(C)CC(C)C
InChIInChI=1S/C17H30O3/c1-13(2)12-15(4)9-7-8-14(3)10-11-20-16(18)17(5,6)19/h9-10,13,19H,7-8,11-12H2,1-6H3
InChIKeyLTGZAQCUPXYBEW-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.02
Rot. Bonds8

About 3,7,9-trimethyldeca-2,6-dienyl 2-hydroxy-2-methylpropanoate

3,7,9-trimethyldeca-2,6-dienyl 2-hydroxy-2-methylpropanoate (PubChem CID 166505158) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 3,7,9-trimethyldeca-2,6-dienyl 2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name3,7,9-trimethyldeca-2,6-dienyl 2-hydroxy-2-methylpropanoate
PubChem CID166505158
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name3,7,9-trimethyldeca-2,6-dienyl 2-hydroxy-2-methylpropanoate
SMILESCC(=CCOC(=O)C(C)(C)O)CCC=C(C)CC(C)C
InChIInChI=1S/C17H30O3/c1-13(2)12-15(4)9-7-8-14(3)10-11-20-16(18)17(5,6)19/h9-10,13,19H,7-8,11-12H2,1-6H3
InChIKeyLTGZAQCUPXYBEW-UHFFFAOYSA-N
XLogP4.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.02
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

3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[7-(acetyloxymethyl)-15-hydroxy-3,11,15-trimethyl-14-oxohexadeca-2,6,10-trienyl] acetate
CID 162908539
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
[(Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] (4Z,8E,12E,16E,20E,24Z,28E,32Z,36E)-5,9,13,17,21,25,29,33,37,41-decamethyldotetraconta-4,8,12,16,20,24,28,32,36,40-decaenoate
CID 24837759
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 10878979
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 5,5-dimethylhexanoate
CID 59612659
2,6,10,14-tetramethylpentadeca-5,9,13-trien-4-one
CID 162269261
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-aminoacetate
CID 46937945
4,6-dimethylhept-3-en-1-amine
CID 76997294

Frequently Asked Questions

What is the IUPAC name of 3,7,9-trimethyldeca-2,6-dienyl 2-hydroxy-2-methylpropanoate?
The IUPAC name of 3,7,9-trimethyldeca-2,6-dienyl 2-hydroxy-2-methylpropanoate (CID 166505158) is 3,7,9-trimethyldeca-2,6-dienyl 2-hydroxy-2-methylpropanoate.
What is the SMILES notation for 3,7,9-trimethyldeca-2,6-dienyl 2-hydroxy-2-methylpropanoate?
The canonical SMILES for 3,7,9-trimethyldeca-2,6-dienyl 2-hydroxy-2-methylpropanoate is CC(=CCOC(=O)C(C)(C)O)CCC=C(C)CC(C)C.
What is the InChIKey of 3,7,9-trimethyldeca-2,6-dienyl 2-hydroxy-2-methylpropanoate?
The InChIKey is LTGZAQCUPXYBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-13(2)12-15(4)9-7-8-14(3)10-11-20-16(18)17(5,6)19/h9-10,13,19H,7-8,11-12H2,1-6H3.
What are the key properties of 3,7,9-trimethyldeca-2,6-dienyl 2-hydroxy-2-methylpropanoate?
3,7,9-trimethyldeca-2,6-dienyl 2-hydroxy-2-methylpropanoate has a molecular weight of 282.42 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,9-trimethyldeca-2,6-dienyl 2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 166505158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).