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

C20H30O4 — CID 13139357

IUPAC3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxybutoxy]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(OCCCCOC2=CC(=O)CC(C)(C)C2)C1
InChIInChI=1S/C20H30O4/c1-19(2)11-15(21)9-17(13-19)23-7-5-6-8-24-18-10-16(22)12-20(3,4)14-18/h9-10H,5-8,11-14H2,1-4H3
InChIKeyLALQVNNKHFBIRW-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.35
Rot. Bonds7

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

3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxybutoxy]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 13139357) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxybutoxy]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxybutoxy]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID13139357
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxybutoxy]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(OCCCCOC2=CC(=O)CC(C)(C)C2)C1
InChIInChI=1S/C20H30O4/c1-19(2)11-15(21)9-17(13-19)23-7-5-6-8-24-18-10-16(22)12-20(3,4)14-18/h9-10H,5-8,11-14H2,1-4H3
InChIKeyLALQVNNKHFBIRW-UHFFFAOYSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxybutoxy]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxybutoxy]-5,5-dimethylcyclohex-2-en-1-one (CID 13139357) is 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxybutoxy]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxybutoxy]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxybutoxy]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(OCCCCOC2=CC(=O)CC(C)(C)C2)C1.
What is the InChIKey of 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxybutoxy]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is LALQVNNKHFBIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-19(2)11-15(21)9-17(13-19)23-7-5-6-8-24-18-10-16(22)12-20(3,4)14-18/h9-10H,5-8,11-14H2,1-4H3.
What are the key properties of 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxybutoxy]-5,5-dimethylcyclohex-2-en-1-one?
3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxybutoxy]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 334.46 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5,5-dimethyl-3-oxocyclohexen-1-yl)oxybutoxy]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 13139357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).