octa-1,3-dienyl acetate

C10H16O2 — CID 54107935

IUPACocta-1,3-dienyl acetate
SMILESCCCCC=CC=COC(C)=O
InChIInChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h6-9H,3-5H2,1-2H3
InChIKeyNFBSSBRBHBBDLP-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.81
Rot. Bonds5

About octa-1,3-dienyl acetate

octa-1,3-dienyl acetate (PubChem CID 54107935) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is octa-1,3-dienyl acetate.

Molecular Properties

Compound Nameocta-1,3-dienyl acetate
PubChem CID54107935
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nameocta-1,3-dienyl acetate
SMILESCCCCC=CC=COC(C)=O
InChIInChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h6-9H,3-5H2,1-2H3
InChIKeyNFBSSBRBHBBDLP-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1Z)-hexadeca-1,3-dienyl] acetate
CID 154504226
[(1E,3E)-heptadeca-1,3-dienyl] acetate
CID 135332225
[(E)-hexadec-1-enyl] acetate
CID 5376351
8-acetyloxyocta-5,7-dienyl acetate
CID 173275738
[(1Z,9Z)-hexadeca-1,9-dienyl] acetate
CID 175213059
[(1E,8Z)-tetradeca-1,8-dienyl] acetate
CID 11708627
trideca-1,4,7-trienyl acetate
CID 151112026
(Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid
CID 87949765
[(1E,4E)-dodeca-1,4-dienyl] acetate
CID 171363895
nona-1,6-dienyl acetate
CID 91219371
[(5Z,7Z)-icosa-1,3,5,7,9-pentaenyl] 2,2-dimethylpropanoate
CID 87557905
heptadeca-9,11-dienyl acetate
CID 168861599

Frequently Asked Questions

What is the IUPAC name of octa-1,3-dienyl acetate?
The IUPAC name of octa-1,3-dienyl acetate (CID 54107935) is octa-1,3-dienyl acetate.
What is the SMILES notation for octa-1,3-dienyl acetate?
The canonical SMILES for octa-1,3-dienyl acetate is CCCCC=CC=COC(C)=O.
What is the InChIKey of octa-1,3-dienyl acetate?
The InChIKey is NFBSSBRBHBBDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h6-9H,3-5H2,1-2H3.
What are the key properties of octa-1,3-dienyl acetate?
octa-1,3-dienyl acetate has a molecular weight of 168.24 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octa-1,3-dienyl acetate is sourced from PubChem (CID 54107935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).