3-[(1S)-2-hydroxycyclohexyl]oxycyclohex-2-en-1-one

C12H18O3 — CID 69451503

IUPAC3-[(1S)-2-hydroxycyclohexyl]oxycyclohex-2-en-1-one
SMILESO=C1C=C(O[C@H]2CCCCC2O)CCC1
InChIInChI=1S/C12H18O3/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14/h8,11-12,14H,1-7H2/t11?,12-/m0/s1
InChIKeyLBDNKQXMTSJDHW-KIYNQFGBSA-N
MW210.27 g/mol
LogP1.94
Rot. Bonds2

About 3-[(1S)-2-hydroxycyclohexyl]oxycyclohex-2-en-1-one

3-[(1S)-2-hydroxycyclohexyl]oxycyclohex-2-en-1-one (PubChem CID 69451503) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-[(1S)-2-hydroxycyclohexyl]oxycyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(1S)-2-hydroxycyclohexyl]oxycyclohex-2-en-1-one
PubChem CID69451503
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-[(1S)-2-hydroxycyclohexyl]oxycyclohex-2-en-1-one
SMILESO=C1C=C(O[C@H]2CCCCC2O)CCC1
InChIInChI=1S/C12H18O3/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14/h8,11-12,14H,1-7H2/t11?,12-/m0/s1
InChIKeyLBDNKQXMTSJDHW-KIYNQFGBSA-N
XLogP1.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-hydroxycyclohexyl]oxycyclohex-2-en-1-one?
The IUPAC name of 3-[(1S)-2-hydroxycyclohexyl]oxycyclohex-2-en-1-one (CID 69451503) is 3-[(1S)-2-hydroxycyclohexyl]oxycyclohex-2-en-1-one.
What is the SMILES notation for 3-[(1S)-2-hydroxycyclohexyl]oxycyclohex-2-en-1-one?
The canonical SMILES for 3-[(1S)-2-hydroxycyclohexyl]oxycyclohex-2-en-1-one is O=C1C=C(O[C@H]2CCCCC2O)CCC1.
What is the InChIKey of 3-[(1S)-2-hydroxycyclohexyl]oxycyclohex-2-en-1-one?
The InChIKey is LBDNKQXMTSJDHW-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H18O3/c13-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)14/h8,11-12,14H,1-7H2/t11?,12-/m0/s1.
What are the key properties of 3-[(1S)-2-hydroxycyclohexyl]oxycyclohex-2-en-1-one?
3-[(1S)-2-hydroxycyclohexyl]oxycyclohex-2-en-1-one has a molecular weight of 210.27 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-hydroxycyclohexyl]oxycyclohex-2-en-1-one is sourced from PubChem (CID 69451503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).