3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one

C18H26O4 — CID 558084

IUPAC3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC(C1=C(O)CC(C)(C)CC1=O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C18H26O4/c1-10(15-11(19)6-17(2,3)7-12(15)20)16-13(21)8-18(4,5)9-14(16)22/h10,19,21H,6-9H2,1-5H3
InChIKeyXVKDUYAWDLUESP-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.02
Rot. Bonds2

About 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 558084) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID558084
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC(C1=C(O)CC(C)(C)CC1=O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C18H26O4/c1-10(15-11(19)6-17(2,3)7-12(15)20)16-13(21)8-18(4,5)9-14(16)22/h10,19,21H,6-9H2,1-5H3
InChIKeyXVKDUYAWDLUESP-UHFFFAOYSA-N
XLogP4.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one (CID 558084) is 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one is CC(C1=C(O)CC(C)(C)CC1=O)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is XVKDUYAWDLUESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-10(15-11(19)6-17(2,3)7-12(15)20)16-13(21)8-18(4,5)9-14(16)22/h10,19,21H,6-9H2,1-5H3.
What are the key properties of 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 306.40 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 558084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).