propan-2-yl 1-ethoxycyclohexa-2,4-diene-1-carboxylate

C12H18O3 — CID 175162086

IUPACpropan-2-yl 1-ethoxycyclohexa-2,4-diene-1-carboxylate
SMILESCCOC1(C(=O)OC(C)C)C=CC=CC1
InChIInChI=1S/C12H18O3/c1-4-14-12(8-6-5-7-9-12)11(13)15-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeyNTBGXLKGAIAGKH-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.23
Rot. Bonds4

About propan-2-yl 1-ethoxycyclohexa-2,4-diene-1-carboxylate

propan-2-yl 1-ethoxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 175162086) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is propan-2-yl 1-ethoxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-ethoxycyclohexa-2,4-diene-1-carboxylate
PubChem CID175162086
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namepropan-2-yl 1-ethoxycyclohexa-2,4-diene-1-carboxylate
SMILESCCOC1(C(=O)OC(C)C)C=CC=CC1
InChIInChI=1S/C12H18O3/c1-4-14-12(8-6-5-7-9-12)11(13)15-10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeyNTBGXLKGAIAGKH-UHFFFAOYSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze propan-2-yl 1-ethoxycyclohexa-2,4-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipropan-2-yl cyclopent-2-ene-1,1-dicarboxylate
CID 140996022
diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 140676679
(1-ethylcyclohexa-2,4-dien-1-yl) acetate
CID 70149319
diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 140676685
5-ethoxy-1-(1-methoxycyclohexa-2,4-diene-1-carbonyl)pyrrolidin-2-one
CID 67934879
propan-2-yl 5-methanidyl-1,2-dihydropyrrole-5-carboxylate
CID 102207224
diethyl cyclobut-2-ene-1,1-dicarboxylate
CID 141086689
bis(2-methylpropyl) 2-[[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methylidene]propanedioate
CID 137373947
dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 137373887
bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 137373716
propan-2-yl (5R)-5-methyl-2H-pyridine-5-carboxylate
CID 101137422
1-propylcyclohexa-2,4-diene-1-carboxylic acid
CID 21221967

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-ethoxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of propan-2-yl 1-ethoxycyclohexa-2,4-diene-1-carboxylate (CID 175162086) is propan-2-yl 1-ethoxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-ethoxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for propan-2-yl 1-ethoxycyclohexa-2,4-diene-1-carboxylate is CCOC1(C(=O)OC(C)C)C=CC=CC1.
What is the InChIKey of propan-2-yl 1-ethoxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is NTBGXLKGAIAGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-14-12(8-6-5-7-9-12)11(13)15-10(2)3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of propan-2-yl 1-ethoxycyclohexa-2,4-diene-1-carboxylate?
propan-2-yl 1-ethoxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-ethoxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 175162086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).