[(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate

C12H14O4 — CID 145204463

IUPAC[(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate
SMILESC=C/C(=C\C=C(/C=C)OC(C)=O)OC(C)=O
InChIInChI=1S/C12H14O4/c1-5-11(15-9(3)13)7-8-12(6-2)16-10(4)14/h5-8H,1-2H2,3-4H3/b11-7+,12-8+
InChIKeyGILQWHPOZQQXLB-MKICQXMISA-N
MW222.24 g/mol
LogP2.25
Rot. Bonds5

About [(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate

[(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate (PubChem CID 145204463) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is [(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate.

Molecular Properties

Compound Name[(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate
PubChem CID145204463
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name[(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate
SMILESC=C/C(=C\C=C(/C=C)OC(C)=O)OC(C)=O
InChIInChI=1S/C12H14O4/c1-5-11(15-9(3)13)7-8-12(6-2)16-10(4)14/h5-8H,1-2H2,3-4H3/b11-7+,12-8+
InChIKeyGILQWHPOZQQXLB-MKICQXMISA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetyl prop-2-enoate;ethene
CID 157340658
buta-1,3-dien-2-yl acetate
CID 13155985
ethane;[(3E)-6-methylhepta-1,3,5-trien-3-yl] cyclohexanecarboxylate
CID 145229171
[(3E)-icosa-1,3-dien-3-yl] acetate
CID 142750410
[(3E,5E)-6-(4-methylbenzoyl)oxyocta-1,3,5,7-tetraen-3-yl] 4-methylbenzoate
CID 155031076
(3E,5E,7E,9E)-3,10-dimethoxy-6,7-dimethyldodeca-1,3,5,7,9,11-hexaene
CID 155039162
acetyl acetate;chromium(2+)
CID 19978523
acetyl acetate;hydrochloride
CID 87138027
CID 160689228
CID 160689228
(Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid
CID 157496128
hexa-1,3,4-trien-3-yl acetate
CID 174380602
acetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate
CID 174719964

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate?
The IUPAC name of [(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate (CID 145204463) is [(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate.
What is the SMILES notation for [(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate?
The canonical SMILES for [(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate is C=C/C(=C\C=C(/C=C)OC(C)=O)OC(C)=O.
What is the InChIKey of [(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate?
The InChIKey is GILQWHPOZQQXLB-MKICQXMISA-N. The full InChI is InChI=1S/C12H14O4/c1-5-11(15-9(3)13)7-8-12(6-2)16-10(4)14/h5-8H,1-2H2,3-4H3/b11-7+,12-8+.
What are the key properties of [(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate?
[(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate has a molecular weight of 222.24 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate is sourced from PubChem (CID 145204463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).