(3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate

C12H16O3 — CID 54347723

IUPAC(3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate
SMILESCC(=O)OCC=C(C)C=CC=C(C)C=O
InChIInChI=1S/C12H16O3/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h4-7,9H,8H2,1-3H3
InChIKeyUDMFLENYFIZMIN-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.20
Rot. Bonds5

About (3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate

(3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate (PubChem CID 54347723) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate.

Molecular Properties

Compound Name(3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate
PubChem CID54347723
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate
SMILESCC(=O)OCC=C(C)C=CC=C(C)C=O
InChIInChI=1S/C12H16O3/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h4-7,9H,8H2,1-3H3
InChIKeyUDMFLENYFIZMIN-UHFFFAOYSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate
CID 88832469
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27-heptamethyloctacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaenedial
CID 102290425
ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate
CID 15397000
(6-chloro-3-methylhexa-2,4-dienyl) acetate
CID 156769956
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 10359171
[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 5057
[(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)(1,2,5,6-13C4)nona-2,4,6,8-tetraenyl] acetate
CID 10854046
[3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CID 54524403
3-methylbut-2-enyl acetate
CID 87304509
(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial
CID 22096555
(2E,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial;(2Z,4E,6Z)-2,7-dimethylocta-2,4,6-trienedial
CID 158860721
(2E,4E,6E)-2,7-di((113C)methyl)(1,2,3,4,5,6,7,8-13C8)octa-2,4,6-trienedial
CID 10975976

Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate?
The IUPAC name of (3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate (CID 54347723) is (3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate.
What is the SMILES notation for (3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate?
The canonical SMILES for (3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate is CC(=O)OCC=C(C)C=CC=C(C)C=O.
What is the InChIKey of (3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate?
The InChIKey is UDMFLENYFIZMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h4-7,9H,8H2,1-3H3.
What are the key properties of (3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate?
(3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate has a molecular weight of 208.26 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-8-oxoocta-2,4,6-trienyl) acetate is sourced from PubChem (CID 54347723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).