1,1-bis(prop-2-enoxy)cyclohexane;2-prop-2-enylcyclohexan-1-one

C21H34O3 — CID 165014812

IUPAC1,1-bis(prop-2-enoxy)cyclohexane;2-prop-2-enylcyclohexan-1-one
SMILESC=CCC1CCCCC1=O.C=CCOC1(OCC=C)CCCCC1
InChIInChI=1S/C12H20O2.C9H14O/c1-3-10-13-12(14-11-4-2)8-6-5-7-9-12;1-2-5-8-6-3-4-7-9(8)10/h3-4H,1-2,5-11H2;2,8H,1,3-7H2
InChIKeyKGGVTONYPNHGNZ-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.37
Rot. Bonds8

About 1,1-bis(prop-2-enoxy)cyclohexane;2-prop-2-enylcyclohexan-1-one

1,1-bis(prop-2-enoxy)cyclohexane;2-prop-2-enylcyclohexan-1-one (PubChem CID 165014812) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 1,1-bis(prop-2-enoxy)cyclohexane;2-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name1,1-bis(prop-2-enoxy)cyclohexane;2-prop-2-enylcyclohexan-1-one
PubChem CID165014812
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name1,1-bis(prop-2-enoxy)cyclohexane;2-prop-2-enylcyclohexan-1-one
SMILESC=CCC1CCCCC1=O.C=CCOC1(OCC=C)CCCCC1
InChIInChI=1S/C12H20O2.C9H14O/c1-3-10-13-12(14-11-4-2)8-6-5-7-9-12;1-2-5-8-6-3-4-7-9(8)10/h3-4H,1-2,5-11H2;2,8H,1,3-7H2
InChIKeyKGGVTONYPNHGNZ-UHFFFAOYSA-N
XLogP5.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(prop-2-enoxy)cyclohexane;2-prop-2-enylcyclohexan-1-one?
The IUPAC name of 1,1-bis(prop-2-enoxy)cyclohexane;2-prop-2-enylcyclohexan-1-one (CID 165014812) is 1,1-bis(prop-2-enoxy)cyclohexane;2-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for 1,1-bis(prop-2-enoxy)cyclohexane;2-prop-2-enylcyclohexan-1-one?
The canonical SMILES for 1,1-bis(prop-2-enoxy)cyclohexane;2-prop-2-enylcyclohexan-1-one is C=CCC1CCCCC1=O.C=CCOC1(OCC=C)CCCCC1.
What is the InChIKey of 1,1-bis(prop-2-enoxy)cyclohexane;2-prop-2-enylcyclohexan-1-one?
The InChIKey is KGGVTONYPNHGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2.C9H14O/c1-3-10-13-12(14-11-4-2)8-6-5-7-9-12;1-2-5-8-6-3-4-7-9(8)10/h3-4H,1-2,5-11H2;2,8H,1,3-7H2.
What are the key properties of 1,1-bis(prop-2-enoxy)cyclohexane;2-prop-2-enylcyclohexan-1-one?
1,1-bis(prop-2-enoxy)cyclohexane;2-prop-2-enylcyclohexan-1-one has a molecular weight of 334.50 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(prop-2-enoxy)cyclohexane;2-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 165014812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).