butyl [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonate

C12H14O4 — CID 153408341

IUPACbutyl [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonate
SMILESCCCCOC(=O)OC1C=CC=CC1=C=O
InChIInChI=1S/C12H14O4/c1-2-3-8-15-12(14)16-11-7-5-4-6-10(11)9-13/h4-7,11H,2-3,8H2,1H3
InChIKeyBQOZHKOYSVWLJE-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.19
Rot. Bonds4

About butyl [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonate

butyl [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonate (PubChem CID 153408341) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is butyl [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonate.

Molecular Properties

Compound Namebutyl [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonate
PubChem CID153408341
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namebutyl [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonate
SMILESCCCCOC(=O)OC1C=CC=CC1=C=O
InChIInChI=1S/C12H14O4/c1-2-3-8-15-12(14)16-11-7-5-4-6-10(11)9-13/h4-7,11H,2-3,8H2,1H3
InChIKeyBQOZHKOYSVWLJE-UHFFFAOYSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate
CID 54452049
1-Acetoxyeugenol acetate
CID 129670323
Acetyloxymethyl 2-(2-fluoro-4-methoxycyclohexa-1,5-dien-1-yl)acetate
CID 147976056
1-Methyl-1,3-cyclohexadiene-5,6-diol diacetate
CID 572544
[(1S,6R)-6-methoxycarbonyloxycyclohexa-2,4-dien-1-yl] methyl carbonate
CID 102401861
[5-(Methoxymethoxy)-6-(oxomethylidene)cyclohexa-2,4-dien-1-ylidene]methanone
CID 134873049
[(1S,6R)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate
CID 14103404
(6-Methoxycarbonyloxycyclohexa-2,4-dien-1-yl) methyl carbonate
CID 20456460
(4-Ethenyl-1-methoxycyclohexa-2,4-dien-1-yl) acetate
CID 69331166
Cyclohexa-2,4-dien-1-yl methyl carbonate
CID 69345996
(4-Ethylcyclohexa-2,4-dien-1-yl) acetate
CID 70281507
1-propan-2-ylidene-7aH-benzo[d][1,3]benzodioxepin-6-one
CID 87089123

Frequently Asked Questions

What is the IUPAC name of butyl [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonate?
The IUPAC name of butyl [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonate (CID 153408341) is butyl [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonate.
What is the SMILES notation for butyl [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonate?
The canonical SMILES for butyl [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonate is CCCCOC(=O)OC1C=CC=CC1=C=O.
What is the InChIKey of butyl [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonate?
The InChIKey is BQOZHKOYSVWLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-3-8-15-12(14)16-11-7-5-4-6-10(11)9-13/h4-7,11H,2-3,8H2,1H3.
What are the key properties of butyl [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonate?
butyl [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonate has a molecular weight of 222.24 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl [6-(oxomethylidene)cyclohexa-2,4-dien-1-yl] carbonate is sourced from PubChem (CID 153408341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).