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

C11H15ClO2 — CID 139918253

IUPACpropan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCC1=C(C(=O)OC(C)C)CCC(Cl)=C1
InChIInChI=1S/C11H15ClO2/c1-7(2)14-11(13)10-5-4-9(12)6-8(10)3/h6-7H,4-5H2,1-3H3
InChIKeyNOURCNVBPPKGJI-UHFFFAOYSA-N
MW214.69 g/mol
LogP3.17
Rot. Bonds2

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

propan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 139918253) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is propan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID139918253
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Namepropan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCC1=C(C(=O)OC(C)C)CCC(Cl)=C1
InChIInChI=1S/C11H15ClO2/c1-7(2)14-11(13)10-5-4-9(12)6-8(10)3/h6-7H,4-5H2,1-3H3
InChIKeyNOURCNVBPPKGJI-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl cyclohexa-1,3-diene-1-carboxylate
CID 11094816
Propan-2-yl 3,4,6-trifluorocyclohexa-1,3-diene-1-carboxylate
CID 70906971
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
ethyl (Z)-3-chloro-3-(cyclohexen-1-yl)prop-2-enoate
CID 135080441
Hokidwncozoqop-ghxnofrvsa-
CID 15642723
ethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate
CID 102288780
Ethyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 9877668
Ethenyl 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate
CID 17761184
2-methoxyethyl (6R)-2,4,6-trichlorocyclohexa-1,3-diene-1-carboxylate
CID 68026295

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of propan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate (CID 139918253) is propan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for propan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate is CC1=C(C(=O)OC(C)C)CCC(Cl)=C1.
What is the InChIKey of propan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is NOURCNVBPPKGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2/c1-7(2)14-11(13)10-5-4-9(12)6-8(10)3/h6-7H,4-5H2,1-3H3.
What are the key properties of propan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate?
propan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 214.69 g/mol, XLogP of 3.17, 2 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-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139918253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).