3,5,5-trimethyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one

C14H22O2 — CID 13156828

IUPAC3,5,5-trimethyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one
SMILESCC(C)=CCOC1=C(C)CC(C)(C)CC1=O
InChIInChI=1S/C14H22O2/c1-10(2)6-7-16-13-11(3)8-14(4,5)9-12(13)15/h6H,7-9H2,1-5H3
InChIKeyYTZJUAIAQILFSW-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.63
Rot. Bonds3

About 3,5,5-trimethyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one

3,5,5-trimethyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one (PubChem CID 13156828) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3,5,5-trimethyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one
PubChem CID13156828
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3,5,5-trimethyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one
SMILESCC(C)=CCOC1=C(C)CC(C)(C)CC1=O
InChIInChI=1S/C14H22O2/c1-10(2)6-7-16-13-11(3)8-14(4,5)9-12(13)15/h6H,7-9H2,1-5H3
InChIKeyYTZJUAIAQILFSW-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one?
The IUPAC name of 3,5,5-trimethyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one (CID 13156828) is 3,5,5-trimethyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one.
What is the SMILES notation for 3,5,5-trimethyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one?
The canonical SMILES for 3,5,5-trimethyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one is CC(C)=CCOC1=C(C)CC(C)(C)CC1=O.
What is the InChIKey of 3,5,5-trimethyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one?
The InChIKey is YTZJUAIAQILFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(2)6-7-16-13-11(3)8-14(4,5)9-12(13)15/h6H,7-9H2,1-5H3.
What are the key properties of 3,5,5-trimethyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one?
3,5,5-trimethyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2-(3-methylbut-2-enoxy)cyclohex-2-en-1-one is sourced from PubChem (CID 13156828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).