[(3S)-3,7-dimethyloct-7-enyl] 3-methylbutanoate

C15H28O2 — CID 25113547

IUPAC[(3S)-3,7-dimethyloct-7-enyl] 3-methylbutanoate
SMILESC=C(C)CCC[C@H](C)CCOC(=O)CC(C)C
InChIInChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h13-14H,1,6-11H2,2-5H3/t14-/m0/s1
InChIKeyOZAWINZSOFVOBJ-AWEZNQCLSA-N
MW240.39 g/mol
LogP4.35
Rot. Bonds9

About [(3S)-3,7-dimethyloct-7-enyl] 3-methylbutanoate

[(3S)-3,7-dimethyloct-7-enyl] 3-methylbutanoate (PubChem CID 25113547) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is [(3S)-3,7-dimethyloct-7-enyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(3S)-3,7-dimethyloct-7-enyl] 3-methylbutanoate
PubChem CID25113547
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name[(3S)-3,7-dimethyloct-7-enyl] 3-methylbutanoate
SMILESC=C(C)CCC[C@H](C)CCOC(=O)CC(C)C
InChIInChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h13-14H,1,6-11H2,2-5H3/t14-/m0/s1
InChIKeyOZAWINZSOFVOBJ-AWEZNQCLSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.35
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)-3,7-dimethyloct-7-enyl] 3-methylbutanoate?
The IUPAC name of [(3S)-3,7-dimethyloct-7-enyl] 3-methylbutanoate (CID 25113547) is [(3S)-3,7-dimethyloct-7-enyl] 3-methylbutanoate.
What is the SMILES notation for [(3S)-3,7-dimethyloct-7-enyl] 3-methylbutanoate?
The canonical SMILES for [(3S)-3,7-dimethyloct-7-enyl] 3-methylbutanoate is C=C(C)CCC[C@H](C)CCOC(=O)CC(C)C.
What is the InChIKey of [(3S)-3,7-dimethyloct-7-enyl] 3-methylbutanoate?
The InChIKey is OZAWINZSOFVOBJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h13-14H,1,6-11H2,2-5H3/t14-/m0/s1.
What are the key properties of [(3S)-3,7-dimethyloct-7-enyl] 3-methylbutanoate?
[(3S)-3,7-dimethyloct-7-enyl] 3-methylbutanoate has a molecular weight of 240.39 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,7-dimethyloct-7-enyl] 3-methylbutanoate is sourced from PubChem (CID 25113547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).