(1,3-diethoxy-5,5-dimethylcyclohex-2-en-1-yl) perchlorate

C12H21ClO6 — CID 15626777

IUPAC(1,3-diethoxy-5,5-dimethylcyclohex-2-en-1-yl) perchlorate
SMILESCCOC1=CC(OCC)(O[Cl+3]([O-])([O-])[O-])CC(C)(C)C1
InChIInChI=1S/C12H21ClO6/c1-5-17-10-7-11(3,4)9-12(8-10,18-6-2)19-13(14,15)16/h8H,5-7,9H2,1-4H3
InChIKeyAAMSVKJQVAQKKE-UHFFFAOYSA-N
MW296.75 g/mol
LogP-0.63
Rot. Bonds6

About (1,3-diethoxy-5,5-dimethylcyclohex-2-en-1-yl) perchlorate

(1,3-diethoxy-5,5-dimethylcyclohex-2-en-1-yl) perchlorate (PubChem CID 15626777) has the molecular formula C12H21ClO6 and a molecular weight of 296.75 g/mol. Its IUPAC name is (1,3-diethoxy-5,5-dimethylcyclohex-2-en-1-yl) perchlorate.

Molecular Properties

Compound Name(1,3-diethoxy-5,5-dimethylcyclohex-2-en-1-yl) perchlorate
PubChem CID15626777
Molecular FormulaC12H21ClO6
Molecular Weight296.75 g/mol
Exact Mass296.10
IUPAC Name(1,3-diethoxy-5,5-dimethylcyclohex-2-en-1-yl) perchlorate
SMILESCCOC1=CC(OCC)(O[Cl+3]([O-])([O-])[O-])CC(C)(C)C1
InChIInChI=1S/C12H21ClO6/c1-5-17-10-7-11(3,4)9-12(8-10,18-6-2)19-13(14,15)16/h8H,5-7,9H2,1-4H3
InChIKeyAAMSVKJQVAQKKE-UHFFFAOYSA-N
XLogP-0.63
TPSA96.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3,6-dimethyl-3,4-dihydro-2H-pyran
CID 23635075
1,3-Diethoxycyclohexenylium perchlorate
CID 129815340
1,3-Diethoxy-4,6-di(ethoxymethylene)-5,5-dimethylcyclohexenylium perchlorate
CID 129815466
1,3-Diethoxy-4-ethoxymethylene-5,5-dimethylcyclohexenylium perchlorate
CID 129815497
1,3-Diethoxy-5,5-dimethylcyclohexene
CID 10899609
1,2,3-Trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene
CID 145001992

Frequently Asked Questions

What is the IUPAC name of (1,3-diethoxy-5,5-dimethylcyclohex-2-en-1-yl) perchlorate?
The IUPAC name of (1,3-diethoxy-5,5-dimethylcyclohex-2-en-1-yl) perchlorate (CID 15626777) is (1,3-diethoxy-5,5-dimethylcyclohex-2-en-1-yl) perchlorate.
What is the SMILES notation for (1,3-diethoxy-5,5-dimethylcyclohex-2-en-1-yl) perchlorate?
The canonical SMILES for (1,3-diethoxy-5,5-dimethylcyclohex-2-en-1-yl) perchlorate is CCOC1=CC(OCC)(O[Cl+3]([O-])([O-])[O-])CC(C)(C)C1.
What is the InChIKey of (1,3-diethoxy-5,5-dimethylcyclohex-2-en-1-yl) perchlorate?
The InChIKey is AAMSVKJQVAQKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO6/c1-5-17-10-7-11(3,4)9-12(8-10,18-6-2)19-13(14,15)16/h8H,5-7,9H2,1-4H3.
What are the key properties of (1,3-diethoxy-5,5-dimethylcyclohex-2-en-1-yl) perchlorate?
(1,3-diethoxy-5,5-dimethylcyclohex-2-en-1-yl) perchlorate has a molecular weight of 296.75 g/mol, XLogP of -0.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diethoxy-5,5-dimethylcyclohex-2-en-1-yl) perchlorate is sourced from PubChem (CID 15626777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).