5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

C17H24O3 — CID 122183879

IUPAC5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C=C(CC2CCCCC2)C1=O
InChIInChI=1S/C17H24O3/c1-11(2)15-14(18)10-13(16(19)17(15)20-3)9-12-7-5-4-6-8-12/h10-12H,4-9H2,1-3H3
InChIKeyAPGJJHPYMFJPSY-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.59
Rot. Bonds4

About 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 122183879) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID122183879
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C=C(CC2CCCCC2)C1=O
InChIInChI=1S/C17H24O3/c1-11(2)15-14(18)10-13(16(19)17(15)20-3)9-12-7-5-4-6-8-12/h10-12H,4-9H2,1-3H3
InChIKeyAPGJJHPYMFJPSY-UHFFFAOYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (CID 122183879) is 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is COC1=C(C(C)C)C(=O)C=C(CC2CCCCC2)C1=O.
What is the InChIKey of 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is APGJJHPYMFJPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-11(2)15-14(18)10-13(16(19)17(15)20-3)9-12-7-5-4-6-8-12/h10-12H,4-9H2,1-3H3.
What are the key properties of 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 276.38 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 122183879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).