[(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate

C17H32O2 — CID 126537885

IUPAC[(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate
SMILESCC(C)=CC[C@@H](C)[C@H](C)C(C)(C)COC(=O)C(C)C
InChIInChI=1S/C17H32O2/c1-12(2)9-10-14(5)15(6)17(7,8)11-19-16(18)13(3)4/h9,13-15H,10-11H2,1-8H3/t14-,15+/m1/s1
InChIKeyFMYVBEJSXPHEGE-CABCVRRESA-N
MW268.44 g/mol
LogP4.84
Rot. Bonds7

About [(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate

[(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate (PubChem CID 126537885) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is [(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate
PubChem CID126537885
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name[(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate
SMILESCC(C)=CC[C@@H](C)[C@H](C)C(C)(C)COC(=O)C(C)C
InChIInChI=1S/C17H32O2/c1-12(2)9-10-14(5)15(6)17(7,8)11-19-16(18)13(3)4/h9,13-15H,10-11H2,1-8H3/t14-,15+/m1/s1
InChIKeyFMYVBEJSXPHEGE-CABCVRRESA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate?
The IUPAC name of [(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate (CID 126537885) is [(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate.
What is the SMILES notation for [(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate?
The canonical SMILES for [(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate is CC(C)=CC[C@@H](C)[C@H](C)C(C)(C)COC(=O)C(C)C.
What is the InChIKey of [(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate?
The InChIKey is FMYVBEJSXPHEGE-CABCVRRESA-N. The full InChI is InChI=1S/C17H32O2/c1-12(2)9-10-14(5)15(6)17(7,8)11-19-16(18)13(3)4/h9,13-15H,10-11H2,1-8H3/t14-,15+/m1/s1.
What are the key properties of [(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate?
[(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate has a molecular weight of 268.44 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate is sourced from PubChem (CID 126537885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).