hexa-1,3,4-trien-3-yl acetate

C8H10O2 — CID 174380602

IUPAChexa-1,3,4-trien-3-yl acetate
SMILESC=CC(=C=CC)OC(C)=O
InChIInChI=1S/C8H10O2/c1-4-6-8(5-2)10-7(3)9/h4-5H,2H2,1,3H3
InChIKeyRNKUQCRZTDREME-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.79
Rot. Bonds2

About hexa-1,3,4-trien-3-yl acetate

hexa-1,3,4-trien-3-yl acetate (PubChem CID 174380602) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is hexa-1,3,4-trien-3-yl acetate.

Molecular Properties

Compound Namehexa-1,3,4-trien-3-yl acetate
PubChem CID174380602
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Namehexa-1,3,4-trien-3-yl acetate
SMILESC=CC(=C=CC)OC(C)=O
InChIInChI=1S/C8H10O2/c1-4-6-8(5-2)10-7(3)9/h4-5H,2H2,1,3H3
InChIKeyRNKUQCRZTDREME-UHFFFAOYSA-N
XLogP1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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[(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate
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4-ethenyl-5-methylhepta-2,3,5-triene
CID 123352008
acetyl acetate;hydrochloride
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CID 160689228
CID 160689228
methyl acetate;trimethyl(prop-2-enoyloxy)azanium
CID 174963465
disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate
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Frequently Asked Questions

What is the IUPAC name of hexa-1,3,4-trien-3-yl acetate?
The IUPAC name of hexa-1,3,4-trien-3-yl acetate (CID 174380602) is hexa-1,3,4-trien-3-yl acetate.
What is the SMILES notation for hexa-1,3,4-trien-3-yl acetate?
The canonical SMILES for hexa-1,3,4-trien-3-yl acetate is C=CC(=C=CC)OC(C)=O.
What is the InChIKey of hexa-1,3,4-trien-3-yl acetate?
The InChIKey is RNKUQCRZTDREME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-4-6-8(5-2)10-7(3)9/h4-5H,2H2,1,3H3.
What are the key properties of hexa-1,3,4-trien-3-yl acetate?
hexa-1,3,4-trien-3-yl acetate has a molecular weight of 138.17 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,3,4-trien-3-yl acetate is sourced from PubChem (CID 174380602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).