methyl 6-acetyloxycyclohexa-2,4-diene-1-carboxylate

C10H12O4 — CID 21335776

IUPACmethyl 6-acetyloxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1OC(C)=O
InChIInChI=1S/C10H12O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6,8-9H,1-2H3
InChIKeyGLWNQLMOFGCUJC-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.83
Rot. Bonds2

About methyl 6-acetyloxycyclohexa-2,4-diene-1-carboxylate

methyl 6-acetyloxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 21335776) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is methyl 6-acetyloxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyloxycyclohexa-2,4-diene-1-carboxylate
PubChem CID21335776
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namemethyl 6-acetyloxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=CC=CC1OC(C)=O
InChIInChI=1S/C10H12O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6,8-9H,1-2H3
InChIKeyGLWNQLMOFGCUJC-UHFFFAOYSA-N
XLogP0.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate
CID 11009241
ethyl (E,2S,5R)-5-acetyloxy-2-ethylhex-3-enoate
CID 102407304
Methyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 123625865
Carbomethoxymethylpyran
CID 129786167
6-Fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 90424136
2,6-Difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid
CID 121304289
Methyl 4-(acetyloxymethyl)-6-fluorocyclohexa-2,4-diene-1-carboxylate
CID 123934601
(6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 141100596
4-fluoro-3-(2H-pyran-2-yl)-3H-furan-2-one
CID 176194906
dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate
CID 15185853
Methyl (1R,2S)-2-(acetyloxy)cyclohex-3-ene-1-carboxylate
CID 71400673
2-Acetyl-2-methylphenyl acetate
CID 129854913

Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyloxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 6-acetyloxycyclohexa-2,4-diene-1-carboxylate (CID 21335776) is methyl 6-acetyloxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-acetyloxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-acetyloxycyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=CC=CC1OC(C)=O.
What is the InChIKey of methyl 6-acetyloxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is GLWNQLMOFGCUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6,8-9H,1-2H3.
What are the key properties of methyl 6-acetyloxycyclohexa-2,4-diene-1-carboxylate?
methyl 6-acetyloxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 196.20 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyloxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 21335776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).