(1-dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

C20H32O3 — CID 14682045

IUPAC(1-dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCCCCCCCCCCCCC1(OC(C)=O)C=CC=CC1=O
InChIInChI=1S/C20H32O3/c1-3-4-5-6-7-8-9-10-11-13-16-20(23-18(2)21)17-14-12-15-19(20)22/h12,14-15,17H,3-11,13,16H2,1-2H3
InChIKeyQOHMHWYWPKCAIZ-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.29
Rot. Bonds12

About (1-dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate

(1-dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 14682045) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1-dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(1-dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID14682045
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1-dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCCCCCCCCCCCCC1(OC(C)=O)C=CC=CC1=O
InChIInChI=1S/C20H32O3/c1-3-4-5-6-7-8-9-10-11-13-16-20(23-18(2)21)17-14-12-15-19(20)22/h12,14-15,17H,3-11,13,16H2,1-2H3
InChIKeyQOHMHWYWPKCAIZ-UHFFFAOYSA-N
XLogP5.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (1-dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 14682045) is (1-dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (1-dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (1-dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is CCCCCCCCCCCCC1(OC(C)=O)C=CC=CC1=O.
What is the InChIKey of (1-dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is QOHMHWYWPKCAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-3-4-5-6-7-8-9-10-11-13-16-20(23-18(2)21)17-14-12-15-19(20)22/h12,14-15,17H,3-11,13,16H2,1-2H3.
What are the key properties of (1-dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate?
(1-dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 320.47 g/mol, XLogP of 5.29, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 14682045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).