3-methyl-5,5-bis(prop-2-enoxymethyl)cyclohex-2-en-1-one

C15H22O3 — CID 101495533

IUPAC3-methyl-5,5-bis(prop-2-enoxymethyl)cyclohex-2-en-1-one
SMILESC=CCOCC1(COCC=C)CC(=O)C=C(C)C1
InChIInChI=1S/C15H22O3/c1-4-6-17-11-15(12-18-7-5-2)9-13(3)8-14(16)10-15/h4-5,8H,1-2,6-7,9-12H2,3H3
InChIKeyVCMLXTNXNPYVMG-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.69
Rot. Bonds8

About 3-methyl-5,5-bis(prop-2-enoxymethyl)cyclohex-2-en-1-one

3-methyl-5,5-bis(prop-2-enoxymethyl)cyclohex-2-en-1-one (PubChem CID 101495533) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-methyl-5,5-bis(prop-2-enoxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-methyl-5,5-bis(prop-2-enoxymethyl)cyclohex-2-en-1-one
PubChem CID101495533
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-methyl-5,5-bis(prop-2-enoxymethyl)cyclohex-2-en-1-one
SMILESC=CCOCC1(COCC=C)CC(=O)C=C(C)C1
InChIInChI=1S/C15H22O3/c1-4-6-17-11-15(12-18-7-5-2)9-13(3)8-14(16)10-15/h4-5,8H,1-2,6-7,9-12H2,3H3
InChIKeyVCMLXTNXNPYVMG-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5,5-bis(prop-2-enoxymethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-methyl-5,5-bis(prop-2-enoxymethyl)cyclohex-2-en-1-one (CID 101495533) is 3-methyl-5,5-bis(prop-2-enoxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-methyl-5,5-bis(prop-2-enoxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-methyl-5,5-bis(prop-2-enoxymethyl)cyclohex-2-en-1-one is C=CCOCC1(COCC=C)CC(=O)C=C(C)C1.
What is the InChIKey of 3-methyl-5,5-bis(prop-2-enoxymethyl)cyclohex-2-en-1-one?
The InChIKey is VCMLXTNXNPYVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-6-17-11-15(12-18-7-5-2)9-13(3)8-14(16)10-15/h4-5,8H,1-2,6-7,9-12H2,3H3.
What are the key properties of 3-methyl-5,5-bis(prop-2-enoxymethyl)cyclohex-2-en-1-one?
3-methyl-5,5-bis(prop-2-enoxymethyl)cyclohex-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5,5-bis(prop-2-enoxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 101495533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).