methyl (4S)-4-ethyl-2-hydroxycyclohexene-1-carboxylate

C10H16O3 — CID 66820506

IUPACmethyl (4S)-4-ethyl-2-hydroxycyclohexene-1-carboxylate
SMILESCC[C@H]1CCC(C(=O)OC)=C(O)C1
InChIInChI=1S/C10H16O3/c1-3-7-4-5-8(9(11)6-7)10(12)13-2/h7,11H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyGGPJUUVAFZDKIV-ZETCQYMHSA-N
MW184.24 g/mol
LogP2.18
Rot. Bonds2

About methyl (4S)-4-ethyl-2-hydroxycyclohexene-1-carboxylate

methyl (4S)-4-ethyl-2-hydroxycyclohexene-1-carboxylate (PubChem CID 66820506) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is methyl (4S)-4-ethyl-2-hydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-ethyl-2-hydroxycyclohexene-1-carboxylate
PubChem CID66820506
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Namemethyl (4S)-4-ethyl-2-hydroxycyclohexene-1-carboxylate
SMILESCC[C@H]1CCC(C(=O)OC)=C(O)C1
InChIInChI=1S/C10H16O3/c1-3-7-4-5-8(9(11)6-7)10(12)13-2/h7,11H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyGGPJUUVAFZDKIV-ZETCQYMHSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-ethyl-2-hydroxycyclohexene-1-carboxylate?
The IUPAC name of methyl (4S)-4-ethyl-2-hydroxycyclohexene-1-carboxylate (CID 66820506) is methyl (4S)-4-ethyl-2-hydroxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4S)-4-ethyl-2-hydroxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (4S)-4-ethyl-2-hydroxycyclohexene-1-carboxylate is CC[C@H]1CCC(C(=O)OC)=C(O)C1.
What is the InChIKey of methyl (4S)-4-ethyl-2-hydroxycyclohexene-1-carboxylate?
The InChIKey is GGPJUUVAFZDKIV-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-7-4-5-8(9(11)6-7)10(12)13-2/h7,11H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl (4S)-4-ethyl-2-hydroxycyclohexene-1-carboxylate?
methyl (4S)-4-ethyl-2-hydroxycyclohexene-1-carboxylate has a molecular weight of 184.24 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-ethyl-2-hydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 66820506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).