ethyl cyclohexa-1,3-diene-1-carboxylate

C9H12O2 — CID 11094816

IUPACethyl cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=CCC1
InChIInChI=1S/C9H12O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-4,6H,2,5,7H2,1H3
InChIKeyCWXMXSNBCWFLOY-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.83
Rot. Bonds2

About ethyl cyclohexa-1,3-diene-1-carboxylate

ethyl cyclohexa-1,3-diene-1-carboxylate (PubChem CID 11094816) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is ethyl cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl cyclohexa-1,3-diene-1-carboxylate
PubChem CID11094816
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Nameethyl cyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=CC=CCC1
InChIInChI=1S/C9H12O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-4,6H,2,5,7H2,1H3
InChIKeyCWXMXSNBCWFLOY-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Geranyl valerate
CID 5365850
Neryl valerate
CID 6436375
1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
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T39Butenolide
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Methyl 2-propylpent-2-enoate
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3-butyl-2(5H)-furanone
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Methyl cyclohexa-1,4-diene-1-carboxylate
CID 297201
(2E,4E)-5,9-dimethyl-deca-2,4,8-trienoic acid ethyl ester
CID 6272530
(5Z,9Z)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one
CID 6477517
Nocapyrone I
CID 71604595
Pestalafuranone A
CID 101899002
Berkedienolactone
CID 57379199

Frequently Asked Questions

What is the IUPAC name of ethyl cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl cyclohexa-1,3-diene-1-carboxylate (CID 11094816) is ethyl cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl cyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=CC=CCC1.
What is the InChIKey of ethyl cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is CWXMXSNBCWFLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-4,6H,2,5,7H2,1H3.
What are the key properties of ethyl cyclohexa-1,3-diene-1-carboxylate?
ethyl cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 152.19 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 11094816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).