(4S,5S)-4-(2-hydroxypropan-2-yl)-5-methoxycyclohex-2-en-1-one

C10H16O3 — CID 46703698

IUPAC(4S,5S)-4-(2-hydroxypropan-2-yl)-5-methoxycyclohex-2-en-1-one
SMILESCO[C@H]1CC(=O)C=C[C@@H]1C(C)(C)O
InChIInChI=1S/C10H16O3/c1-10(2,12)8-5-4-7(11)6-9(8)13-3/h4-5,8-9,12H,6H2,1-3H3/t8-,9-/m0/s1
InChIKeyRHHMNCMXJRBXTE-IUCAKERBSA-N
MW184.23 g/mol
LogP0.92
Rot. Bonds2

About (4S,5S)-4-(2-hydroxypropan-2-yl)-5-methoxycyclohex-2-en-1-one

(4S,5S)-4-(2-hydroxypropan-2-yl)-5-methoxycyclohex-2-en-1-one (PubChem CID 46703698) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (4S,5S)-4-(2-hydroxypropan-2-yl)-5-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-(2-hydroxypropan-2-yl)-5-methoxycyclohex-2-en-1-one
PubChem CID46703698
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(4S,5S)-4-(2-hydroxypropan-2-yl)-5-methoxycyclohex-2-en-1-one
SMILESCO[C@H]1CC(=O)C=C[C@@H]1C(C)(C)O
InChIInChI=1S/C10H16O3/c1-10(2,12)8-5-4-7(11)6-9(8)13-3/h4-5,8-9,12H,6H2,1-3H3/t8-,9-/m0/s1
InChIKeyRHHMNCMXJRBXTE-IUCAKERBSA-N
XLogP0.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(2-hydroxypropan-2-yl)-5-methoxycyclohex-2-en-1-one?
The IUPAC name of (4S,5S)-4-(2-hydroxypropan-2-yl)-5-methoxycyclohex-2-en-1-one (CID 46703698) is (4S,5S)-4-(2-hydroxypropan-2-yl)-5-methoxycyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-(2-hydroxypropan-2-yl)-5-methoxycyclohex-2-en-1-one?
The canonical SMILES for (4S,5S)-4-(2-hydroxypropan-2-yl)-5-methoxycyclohex-2-en-1-one is CO[C@H]1CC(=O)C=C[C@@H]1C(C)(C)O.
What is the InChIKey of (4S,5S)-4-(2-hydroxypropan-2-yl)-5-methoxycyclohex-2-en-1-one?
The InChIKey is RHHMNCMXJRBXTE-IUCAKERBSA-N. The full InChI is InChI=1S/C10H16O3/c1-10(2,12)8-5-4-7(11)6-9(8)13-3/h4-5,8-9,12H,6H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of (4S,5S)-4-(2-hydroxypropan-2-yl)-5-methoxycyclohex-2-en-1-one?
(4S,5S)-4-(2-hydroxypropan-2-yl)-5-methoxycyclohex-2-en-1-one has a molecular weight of 184.23 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(2-hydroxypropan-2-yl)-5-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 46703698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).