[(1S)-1-cyclohexa-1,5-dien-1-ylpropyl] hexanoate

C15H24O2 — CID 155177325

IUPAC[(1S)-1-cyclohexa-1,5-dien-1-ylpropyl] hexanoate
SMILESCCCCCC(=O)O[C@@H](CC)C1=CCCC=C1
InChIInChI=1S/C15H24O2/c1-3-5-7-12-15(16)17-14(4-2)13-10-8-6-9-11-13/h8,10-11,14H,3-7,9,12H2,1-2H3/t14-/m0/s1
InChIKeyUUXDLBSOYKYAFH-AWEZNQCLSA-N
MW236.35 g/mol
LogP4.16
Rot. Bonds7

About [(1S)-1-cyclohexa-1,5-dien-1-ylpropyl] hexanoate

[(1S)-1-cyclohexa-1,5-dien-1-ylpropyl] hexanoate (PubChem CID 155177325) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is [(1S)-1-cyclohexa-1,5-dien-1-ylpropyl] hexanoate.

Molecular Properties

Compound Name[(1S)-1-cyclohexa-1,5-dien-1-ylpropyl] hexanoate
PubChem CID155177325
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name[(1S)-1-cyclohexa-1,5-dien-1-ylpropyl] hexanoate
SMILESCCCCCC(=O)O[C@@H](CC)C1=CCCC=C1
InChIInChI=1S/C15H24O2/c1-3-5-7-12-15(16)17-14(4-2)13-10-8-6-9-11-13/h8,10-11,14H,3-7,9,12H2,1-2H3/t14-/m0/s1
InChIKeyUUXDLBSOYKYAFH-AWEZNQCLSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclohexa-1,5-dien-1-ylpropyl] hexanoate?
The IUPAC name of [(1S)-1-cyclohexa-1,5-dien-1-ylpropyl] hexanoate (CID 155177325) is [(1S)-1-cyclohexa-1,5-dien-1-ylpropyl] hexanoate.
What is the SMILES notation for [(1S)-1-cyclohexa-1,5-dien-1-ylpropyl] hexanoate?
The canonical SMILES for [(1S)-1-cyclohexa-1,5-dien-1-ylpropyl] hexanoate is CCCCCC(=O)O[C@@H](CC)C1=CCCC=C1.
What is the InChIKey of [(1S)-1-cyclohexa-1,5-dien-1-ylpropyl] hexanoate?
The InChIKey is UUXDLBSOYKYAFH-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H24O2/c1-3-5-7-12-15(16)17-14(4-2)13-10-8-6-9-11-13/h8,10-11,14H,3-7,9,12H2,1-2H3/t14-/m0/s1.
What are the key properties of [(1S)-1-cyclohexa-1,5-dien-1-ylpropyl] hexanoate?
[(1S)-1-cyclohexa-1,5-dien-1-ylpropyl] hexanoate has a molecular weight of 236.35 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclohexa-1,5-dien-1-ylpropyl] hexanoate is sourced from PubChem (CID 155177325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).