(5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one

C10H16O3 — CID 132820609

IUPAC(5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one
SMILESCOC1(OC)C(C)=CC(=O)C[C@@H]1C
InChIInChI=1S/C10H16O3/c1-7-5-9(11)6-8(2)10(7,12-3)13-4/h5,8H,6H2,1-4H3/t8-/m0/s1
InChIKeyAOLCMGIKUXTZAX-QMMMGPOBSA-N
MW184.23 g/mol
LogP1.53
Rot. Bonds2

About (5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one

(5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one (PubChem CID 132820609) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one
PubChem CID132820609
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one
SMILESCOC1(OC)C(C)=CC(=O)C[C@@H]1C
InChIInChI=1S/C10H16O3/c1-7-5-9(11)6-8(2)10(7,12-3)13-4/h5,8H,6H2,1-4H3/t8-/m0/s1
InChIKeyAOLCMGIKUXTZAX-QMMMGPOBSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5S)-3-chloro-4,4-dimethoxy-5-methylcyclohex-2-en-1-one
CID 132820611
methyl 2-[(3R,5S,6S)-6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl]prop-2-enoate
CID 163193453
methyl 2-(6,10-dimethyl-8-oxospiro[4.5]dec-9-en-3-yl)prop-2-enoate
CID 163055633
(3S,5R,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
CID 42608177
dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate
CID 15338544
(5R,6R)-6,10-dimethyl-4-propan-2-ylidenespiro[4.5]dec-9-en-8-one
CID 91715666
5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 91122993
(4S)-3,4-dimethylcyclopent-2-en-1-one
CID 86310528
(2aS,3aR,7aR,8aS)-2a,7,7a-trimethyl-2-methylidene-1,3a,4,8a-tetrahydrocyclobuta[b]naphthalene-3,5,8-trione
CID 16747790
(3R,5R,6R)-3-(2-hydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 162885101
(3S,5S,6S)-3-(2-hydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 10823738
3-methoxy-4-methylcyclopent-2-en-1-one
CID 574103

Frequently Asked Questions

What is the IUPAC name of (5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of (5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one (CID 132820609) is (5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one is COC1(OC)C(C)=CC(=O)C[C@@H]1C.
What is the InChIKey of (5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one?
The InChIKey is AOLCMGIKUXTZAX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16O3/c1-7-5-9(11)6-8(2)10(7,12-3)13-4/h5,8H,6H2,1-4H3/t8-/m0/s1.
What are the key properties of (5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one?
(5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one has a molecular weight of 184.23 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,4-dimethoxy-3,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 132820609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).