propan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate

C12H17ClO2 — CID 139918327

IUPACpropan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
SMILESCCC1=C(C(=O)OC(C)C)CCC(Cl)=C1
InChIInChI=1S/C12H17ClO2/c1-4-9-7-10(13)5-6-11(9)12(14)15-8(2)3/h7-8H,4-6H2,1-3H3
InChIKeyQQCAHKDFRCDTDE-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.56
Rot. Bonds3

About propan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate

propan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 139918327) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is propan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
PubChem CID139918327
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Namepropan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
SMILESCCC1=C(C(=O)OC(C)C)CCC(Cl)=C1
InChIInChI=1S/C12H17ClO2/c1-4-9-7-10(13)5-6-11(9)12(14)15-8(2)3/h7-8H,4-6H2,1-3H3
InChIKeyQQCAHKDFRCDTDE-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918299
Methyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918305
Tert-butyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918336
Propan-2-yl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918340
Hokidwncozoqop-ghxnofrvsa-
CID 15642723
Ethyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 9877668
Pentyl cyclohexa-1,3-diene-1-carboxylate
CID 20340186
(E)-5-chloro-4-(2,6-dimethyl-3,6-dihydro-2H-pyran-5-yl)-3-ethylpent-3-en-2-one
CID 57063115
Cyclohexa-1,3-dienecarboxylic acid butyl ester
CID 58743894
2-methoxyethyl (6R)-2,4,6-trichlorocyclohexa-1,3-diene-1-carboxylate
CID 68026295
Ethyl 2-methylcyclohexa-1,3-diene-1-carboxylate
CID 86222235
2,4-Dibutoxycyclohexa-1,3-diene-1-carbonyl chloride
CID 89792420

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of propan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate (CID 139918327) is propan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for propan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate is CCC1=C(C(=O)OC(C)C)CCC(Cl)=C1.
What is the InChIKey of propan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is QQCAHKDFRCDTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-4-9-7-10(13)5-6-11(9)12(14)15-8(2)3/h7-8H,4-6H2,1-3H3.
What are the key properties of propan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate?
propan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 228.72 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139918327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).