ethyl 3-ethyl-2-hydroxy-6-methylcyclohexa-1,4-diene-1-carboxylate

C12H18O3 — CID 143197667

IUPACethyl 3-ethyl-2-hydroxy-6-methylcyclohexa-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=C(O)C(CC)C=CC1C
InChIInChI=1S/C12H18O3/c1-4-9-7-6-8(3)10(11(9)13)12(14)15-5-2/h6-9,13H,4-5H2,1-3H3
InChIKeyWBWWZSGAYPULSC-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.59
Rot. Bonds3

About ethyl 3-ethyl-2-hydroxy-6-methylcyclohexa-1,4-diene-1-carboxylate

ethyl 3-ethyl-2-hydroxy-6-methylcyclohexa-1,4-diene-1-carboxylate (PubChem CID 143197667) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 3-ethyl-2-hydroxy-6-methylcyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-2-hydroxy-6-methylcyclohexa-1,4-diene-1-carboxylate
PubChem CID143197667
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 3-ethyl-2-hydroxy-6-methylcyclohexa-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=C(O)C(CC)C=CC1C
InChIInChI=1S/C12H18O3/c1-4-9-7-6-8(3)10(11(9)13)12(14)15-5-2/h6-9,13H,4-5H2,1-3H3
InChIKeyWBWWZSGAYPULSC-UHFFFAOYSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-ethyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 10262065
CID 135044119
CID 135044119
ethyl 1-hexyl-2,4-dimethyl-4H-pyridine-3-carboxylate
CID 102046004
ethyl 2,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylate
CID 131849152
diethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate
CID 98392308
ethyl 3-ethyl-2,2,5-trimethyl-3H-furan-4-carboxylate
CID 10774906
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 6-carbamoyl-5-methylcyclohexene-1-carboxylate
CID 57225543
tetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
CID 71658179
ethyl 6-ethyl-2-hydroxycyclohexene-1-carboxylate
CID 54719584
ethyl 2-cyclopropylbenzoate
CID 118105330
ethyl 2,5-dichloro-4-(difluoromethoxy)benzoate
CID 121228202

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-hydroxy-6-methylcyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of ethyl 3-ethyl-2-hydroxy-6-methylcyclohexa-1,4-diene-1-carboxylate (CID 143197667) is ethyl 3-ethyl-2-hydroxy-6-methylcyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-2-hydroxy-6-methylcyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for ethyl 3-ethyl-2-hydroxy-6-methylcyclohexa-1,4-diene-1-carboxylate is CCOC(=O)C1=C(O)C(CC)C=CC1C.
What is the InChIKey of ethyl 3-ethyl-2-hydroxy-6-methylcyclohexa-1,4-diene-1-carboxylate?
The InChIKey is WBWWZSGAYPULSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-9-7-6-8(3)10(11(9)13)12(14)15-5-2/h6-9,13H,4-5H2,1-3H3.
What are the key properties of ethyl 3-ethyl-2-hydroxy-6-methylcyclohexa-1,4-diene-1-carboxylate?
ethyl 3-ethyl-2-hydroxy-6-methylcyclohexa-1,4-diene-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-hydroxy-6-methylcyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 143197667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).