deca-1,3-dien-5-yl acetate

C12H20O2 — CID 90814357

IUPACdeca-1,3-dien-5-yl acetate
SMILESC=CC=CC(CCCCC)OC(C)=O
InChIInChI=1S/C12H20O2/c1-4-6-8-10-12(9-7-5-2)14-11(3)13/h5,7,9,12H,2,4,6,8,10H2,1,3H3
InChIKeyBLTUKUMLTCBHEH-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.24
Rot. Bonds7

About deca-1,3-dien-5-yl acetate

deca-1,3-dien-5-yl acetate (PubChem CID 90814357) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is deca-1,3-dien-5-yl acetate.

Molecular Properties

Compound Namedeca-1,3-dien-5-yl acetate
PubChem CID90814357
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namedeca-1,3-dien-5-yl acetate
SMILESC=CC=CC(CCCCC)OC(C)=O
InChIInChI=1S/C12H20O2/c1-4-6-8-10-12(9-7-5-2)14-11(3)13/h5,7,9,12H,2,4,6,8,10H2,1,3H3
InChIKeyBLTUKUMLTCBHEH-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of deca-1,3-dien-5-yl acetate?
The IUPAC name of deca-1,3-dien-5-yl acetate (CID 90814357) is deca-1,3-dien-5-yl acetate.
What is the SMILES notation for deca-1,3-dien-5-yl acetate?
The canonical SMILES for deca-1,3-dien-5-yl acetate is C=CC=CC(CCCCC)OC(C)=O.
What is the InChIKey of deca-1,3-dien-5-yl acetate?
The InChIKey is BLTUKUMLTCBHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-6-8-10-12(9-7-5-2)14-11(3)13/h5,7,9,12H,2,4,6,8,10H2,1,3H3.
What are the key properties of deca-1,3-dien-5-yl acetate?
deca-1,3-dien-5-yl acetate has a molecular weight of 196.29 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deca-1,3-dien-5-yl acetate is sourced from PubChem (CID 90814357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).