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

C19H28O4 — CID 3930643

IUPAC3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC(C1=C(O)CC(C)(C)CC1=O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C19H28O4/c1-6-11(16-12(20)7-18(2,3)8-13(16)21)17-14(22)9-19(4,5)10-15(17)23/h11,20,22H,6-10H2,1-5H3
InChIKeyWZFOYJQXRXGQTM-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.41
Rot. Bonds3

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

3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 3930643) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID3930643
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCCC(C1=C(O)CC(C)(C)CC1=O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C19H28O4/c1-6-11(16-12(20)7-18(2,3)8-13(16)21)17-14(22)9-19(4,5)10-15(17)23/h11,20,22H,6-10H2,1-5H3
InChIKeyWZFOYJQXRXGQTM-UHFFFAOYSA-N
XLogP4.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.41
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)propyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohex-2-en-1-one (CID 3930643) is 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-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)propyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohex-2-en-1-one is CCC(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)propyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is WZFOYJQXRXGQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-6-11(16-12(20)7-18(2,3)8-13(16)21)17-14(22)9-19(4,5)10-15(17)23/h11,20,22H,6-10H2,1-5H3.
What are the key properties of 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 320.43 g/mol, XLogP of 4.41, 3 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)propyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 3930643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).