tert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate

C14H20O5 — CID 545676

IUPACtert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC1C(C(=O)OC(C)(C)C)=CC=CC1OC(C)=O
InChIInChI=1S/C14H20O5/c1-9(15)18-11-8-6-7-10(12(11)17-5)13(16)19-14(2,3)4/h6-8,11-12H,1-5H3
InChIKeyNEJHCMRAAYUHRT-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.77
Rot. Bonds3

About tert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate

tert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 545676) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is tert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate
PubChem CID545676
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nametert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC1C(C(=O)OC(C)(C)C)=CC=CC1OC(C)=O
InChIInChI=1S/C14H20O5/c1-9(15)18-11-8-6-7-10(12(11)17-5)13(16)19-14(2,3)4/h6-8,11-12H,1-5H3
InChIKeyNEJHCMRAAYUHRT-UHFFFAOYSA-N
XLogP1.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-hydroxyprop-2-enyl)-4-[(E)-pent-1-enyl]-2,5-dihydrofuran-3-carboxylic acid
CID 56683161
(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one
CID 73355091
methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate
CID 10038667
Aspyronol
CID 139585929
5-[(Z)-1-carboxylatobut-1-enoxy]-6-oxocyclohexa-1,3-diene-1-carboxylate
CID 72200492
methyl (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
CID 10773459
ethyl (5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylate
CID 44138399
5-Acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylic acid
CID 298079
ethyl (3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 44138400
(5S,6S)-5-(1-carboxyethoxy)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 4369272
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (6R)-6-butoxycyclohexa-1,3-diene-1-carboxylate
CID 10935740
ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate
CID 11301819

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of tert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate (CID 545676) is tert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for tert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate is COC1C(C(=O)OC(C)(C)C)=CC=CC1OC(C)=O.
What is the InChIKey of tert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is NEJHCMRAAYUHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-9(15)18-11-8-6-7-10(12(11)17-5)13(16)19-14(2,3)4/h6-8,11-12H,1-5H3.
What are the key properties of tert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate?
tert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-acetyloxy-6-methoxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 545676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).