3-cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate

C15H24O2 — CID 162826830

IUPAC3-cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OCCCC1=CCCC=C1
InChIInChI=1S/C15H24O2/c1-13(2)10-11-15(16)17-12-6-9-14-7-4-3-5-8-14/h4,7-8,13H,3,5-6,9-12H2,1-2H3
InChIKeyZGKQIZRKXMUOBP-UHFFFAOYSA-N
MW236.35 g/mol
LogP4.02
Rot. Bonds7

About 3-cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate

3-cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate (PubChem CID 162826830) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate
PubChem CID162826830
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name3-cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate
SMILESCC(C)CCC(=O)OCCCC1=CCCC=C1
InChIInChI=1S/C15H24O2/c1-13(2)10-11-15(16)17-12-6-9-14-7-4-3-5-8-14/h4,7-8,13H,3,5-6,9-12H2,1-2H3
InChIKeyZGKQIZRKXMUOBP-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
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 3-cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate?
The IUPAC name of 3-cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate (CID 162826830) is 3-cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate is CC(C)CCC(=O)OCCCC1=CCCC=C1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate?
The InChIKey is ZGKQIZRKXMUOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-13(2)10-11-15(16)17-12-6-9-14-7-4-3-5-8-14/h4,7-8,13H,3,5-6,9-12H2,1-2H3.
What are the key properties of 3-cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate?
3-cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate has a molecular weight of 236.35 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-ylpropyl 4-methylpentanoate is sourced from PubChem (CID 162826830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).