2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane

C10H16O3 — CID 143210953

IUPAC2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane
SMILESC.CC1=C(O)C(=O)CC(C)(C)C1=O
InChIInChI=1S/C9H12O3.CH4/c1-5-7(11)6(10)4-9(2,3)8(5)12;/h11H,4H2,1-3H3;1H4
InChIKeyNMIAVRDQJHVWHI-UHFFFAOYSA-N
MW184.23 g/mol
LogP2.02
Rot. Bonds

About 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane

2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane (PubChem CID 143210953) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane.

Molecular Properties

Compound Name2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane
PubChem CID143210953
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane
SMILESC.CC1=C(O)C(=O)CC(C)(C)C1=O
InChIInChI=1S/C9H12O3.CH4/c1-5-7(11)6(10)4-9(2,3)8(5)12;/h11H,4H2,1-3H3;1H4
InChIKeyNMIAVRDQJHVWHI-UHFFFAOYSA-N
XLogP2.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2,6,6-trimethyl-4-methylidenecyclohex-2-en-1-one
CID 18320262
(5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione
CID 170009983
2-(1,1-difluoroethyl)-3,5,5-trimethylcyclohex-2-ene-1,4-dione
CID 118646502
5,6-dihydroxy-3,3,4,7-tetramethyl-2H-inden-1-one
CID 91518429
2-amino-3-hydroxy-4,4-dimethylcyclopent-2-en-1-one
CID 20726508
3-(15-hydroxypentadecyl)-2,4,4-trimethylcyclopent-2-en-1-one
CID 162724302
3-(12-hydroxydodecyl)-2,4,4-trimethylcyclopent-2-en-1-one
CID 162724276
(5R)-3,5-dihydroxy-2-methoxy-5-methylcyclohex-2-ene-1,4-dione
CID 170988459
(4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one
CID 58913857
3-ethoxy-2,4,4-trimethylcyclopent-2-en-1-one
CID 59913073
(4S)-4-hydroxy-3-(hydroxymethyl)-2,4-dimethylcyclopent-2-en-1-one
CID 130875375
trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione
CID 97161679

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane?
The IUPAC name of 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane (CID 143210953) is 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane.
What is the SMILES notation for 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane?
The canonical SMILES for 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane is C.CC1=C(O)C(=O)CC(C)(C)C1=O.
What is the InChIKey of 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane?
The InChIKey is NMIAVRDQJHVWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.CH4/c1-5-7(11)6(10)4-9(2,3)8(5)12;/h11H,4H2,1-3H3;1H4.
What are the key properties of 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane?
2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane has a molecular weight of 184.23 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione;methane is sourced from PubChem (CID 143210953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).