methyl (5S)-2-hydroxy-5-propan-2-ylcyclohexene-1-carboxylate

C11H18O3 — CID 54694601

IUPACmethyl (5S)-2-hydroxy-5-propan-2-ylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O)CC[C@H](C(C)C)C1
InChIInChI=1S/C11H18O3/c1-7(2)8-4-5-10(12)9(6-8)11(13)14-3/h7-8,12H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyPNFURXJTHVOHBT-QMMMGPOBSA-N
MW198.26 g/mol
LogP2.43
Rot. Bonds2

About methyl (5S)-2-hydroxy-5-propan-2-ylcyclohexene-1-carboxylate

methyl (5S)-2-hydroxy-5-propan-2-ylcyclohexene-1-carboxylate (PubChem CID 54694601) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (5S)-2-hydroxy-5-propan-2-ylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-2-hydroxy-5-propan-2-ylcyclohexene-1-carboxylate
PubChem CID54694601
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (5S)-2-hydroxy-5-propan-2-ylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O)CC[C@H](C(C)C)C1
InChIInChI=1S/C11H18O3/c1-7(2)8-4-5-10(12)9(6-8)11(13)14-3/h7-8,12H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyPNFURXJTHVOHBT-QMMMGPOBSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-2-hydroxy-5-propan-2-ylcyclohexene-1-carboxylate?
The IUPAC name of methyl (5S)-2-hydroxy-5-propan-2-ylcyclohexene-1-carboxylate (CID 54694601) is methyl (5S)-2-hydroxy-5-propan-2-ylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl (5S)-2-hydroxy-5-propan-2-ylcyclohexene-1-carboxylate?
The canonical SMILES for methyl (5S)-2-hydroxy-5-propan-2-ylcyclohexene-1-carboxylate is COC(=O)C1=C(O)CC[C@H](C(C)C)C1.
What is the InChIKey of methyl (5S)-2-hydroxy-5-propan-2-ylcyclohexene-1-carboxylate?
The InChIKey is PNFURXJTHVOHBT-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18O3/c1-7(2)8-4-5-10(12)9(6-8)11(13)14-3/h7-8,12H,4-6H2,1-3H3/t8-/m0/s1.
What are the key properties of methyl (5S)-2-hydroxy-5-propan-2-ylcyclohexene-1-carboxylate?
methyl (5S)-2-hydroxy-5-propan-2-ylcyclohexene-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-2-hydroxy-5-propan-2-ylcyclohexene-1-carboxylate is sourced from PubChem (CID 54694601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).