ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate

C9H12O2 — CID 142951121

IUPACethyl (1R)-cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)[C@H]1C=CC=CC1
InChIInChI=1S/C9H12O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-6,8H,2,7H2,1H3/t8-/m0/s1
InChIKeyVPUMROAOIHYSPB-QMMMGPOBSA-N
MW152.19 g/mol
LogP1.68
Rot. Bonds2

About ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate

ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate (PubChem CID 142951121) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-cyclohexa-2,4-diene-1-carboxylate
PubChem CID142951121
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Nameethyl (1R)-cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)[C@H]1C=CC=CC1
InChIInChI=1S/C9H12O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-6,8H,2,7H2,1H3/t8-/m0/s1
InChIKeyVPUMROAOIHYSPB-QMMMGPOBSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 11788493
ethyl (1S,4R)-4-aminocyclopent-2-ene-1-carboxylate
CID 45090189
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
5-[(2E,4E)-4-iodohepta-2,4-dien-2-yl]cyclohexa-1,3-diene
CID 89170181
ethyl (1S)-cyclopenta-2,3-diene-1-carboxylate
CID 176689759
ethyl 2,3-dihydrothiophene-3-carboxylate
CID 13430681
ethyl 4-aminocyclopent-2-ene-1-carboxylate;hydrochloride
CID 23508762
(Z)-1-cyclohexa-2,4-dien-1-ylpent-2-ene-1,4-dione
CID 11001591
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
tris(cyclohexa-2,4-diene-1-carboxylate);iron(3+)
CID 175217418
8-cyclohexa-2,4-dien-1-yl-8-oxooctanoic acid
CID 142086755
ethyl 5-hydroxycyclohex-3-ene-1-carboxylate
CID 72828488

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate (CID 142951121) is ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate is CCOC(=O)[C@H]1C=CC=CC1.
What is the InChIKey of ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is VPUMROAOIHYSPB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-6,8H,2,7H2,1H3/t8-/m0/s1.
What are the key properties of ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate?
ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 152.19 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 142951121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).