methyl 3-tert-butyl-3-methylcyclohexa-1,5-diene-1-carboxylate

C13H20O2 — CID 126561202

IUPACmethyl 3-tert-butyl-3-methylcyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C(C)(C)C)CC=C1
InChIInChI=1S/C13H20O2/c1-12(2,3)13(4)8-6-7-10(9-13)11(14)15-5/h6-7,9H,8H2,1-5H3
InChIKeyQVZFUCSFELKVDI-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.10
Rot. Bonds1

About methyl 3-tert-butyl-3-methylcyclohexa-1,5-diene-1-carboxylate

methyl 3-tert-butyl-3-methylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 126561202) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is methyl 3-tert-butyl-3-methylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-3-methylcyclohexa-1,5-diene-1-carboxylate
PubChem CID126561202
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Namemethyl 3-tert-butyl-3-methylcyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(C)(C(C)(C)C)CC=C1
InChIInChI=1S/C13H20O2/c1-12(2,3)13(4)8-6-7-10(9-13)11(14)15-5/h6-7,9H,8H2,1-5H3
InChIKeyQVZFUCSFELKVDI-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl retinoate
CID 5378821
Neurosporaxanthin methyl ester
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Ccris 7934
CID 6437322
Methyl 2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate
CID 635719
methyl (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
CID 6504513
Torularhodin methyl ester
CID 20056894
Methyl 2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
CID 107535
methyl (2Z,4E)-3-methyl-5-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]penta-2,4-dienoate
CID 162955982
methyl (E)-2-methyl-5-[(4R)-4-propan-2-ylcyclohexa-1,5-dien-1-yl]pent-2-enoate
CID 163016360
1,5-Cyclohexadiene-1-carboxylic acid, methyl ester
CID 12149736
methyl (2E,4E)-2-methyl-2,4-nonadienoate
CID 12446327
13-cis Retinoic Acid Methyl Ester
CID 10448377

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-3-methylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 3-tert-butyl-3-methylcyclohexa-1,5-diene-1-carboxylate (CID 126561202) is methyl 3-tert-butyl-3-methylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 3-tert-butyl-3-methylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 3-tert-butyl-3-methylcyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CC(C)(C(C)(C)C)CC=C1.
What is the InChIKey of methyl 3-tert-butyl-3-methylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is QVZFUCSFELKVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2,3)13(4)8-6-7-10(9-13)11(14)15-5/h6-7,9H,8H2,1-5H3.
What are the key properties of methyl 3-tert-butyl-3-methylcyclohexa-1,5-diene-1-carboxylate?
methyl 3-tert-butyl-3-methylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 208.30 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-3-methylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 126561202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).