methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate

C12H19NO2 — CID 175058863

IUPACmethyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate
SMILESCCC1(N(C)C)C=CC(C(=O)OC)=CC1
InChIInChI=1S/C12H19NO2/c1-5-12(13(2)3)8-6-10(7-9-12)11(14)15-4/h6-8H,5,9H2,1-4H3
InChIKeyOEDMSTSQXNCTBT-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.76
Rot. Bonds3

About methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate

methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 175058863) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate
PubChem CID175058863
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namemethyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate
SMILESCCC1(N(C)C)C=CC(C(=O)OC)=CC1
InChIInChI=1S/C12H19NO2/c1-5-12(13(2)3)8-6-10(7-9-12)11(14)15-4/h6-8H,5,9H2,1-4H3
InChIKeyOEDMSTSQXNCTBT-UHFFFAOYSA-N
XLogP1.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate
CID 124640141
2-(1-chloro-4-methoxycarbonylcyclohexa-2,4-dien-1-yl)sulfonylacetic acid
CID 150826906
methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate
CID 143390279
methyl 3-(4,4-dichlorocyclohexa-1,5-dien-1-yl)-3-oxopropanoate
CID 151701976
methyl 2-oxo-1,3-dihydroazepine-5-carboxylate
CID 14983558
methyl 5-chloro-4-hydroperoxy-4-methoxycyclohexa-1,5-diene-1-carboxylate
CID 172691204
methyl 2H-pyran-4-carboxylate;hydrochloride
CID 172806562
1-(4-butyl-4-methoxycyclohexa-1,5-dien-1-yl)ethanone
CID 67461946
methyl (3E)-3-[1-(dimethylamino)ethylidene]cyclopenta-1,4-diene-1-carboxylate
CID 5375316
methyl 5-amino-4-methyl-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate
CID 170948209
methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate
CID 139946039
methyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate
CID 139836724

Frequently Asked Questions

What is the IUPAC name of methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate (CID 175058863) is methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate is CCC1(N(C)C)C=CC(C(=O)OC)=CC1.
What is the InChIKey of methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is OEDMSTSQXNCTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-12(13(2)3)8-6-10(7-9-12)11(14)15-4/h6-8H,5,9H2,1-4H3.
What are the key properties of methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate?
methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dimethylamino)-4-ethylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 175058863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).