5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

C17H24O4 — CID 122183894

IUPAC5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C=C(CC2(O)CCCCC2)C1=O
InChIInChI=1S/C17H24O4/c1-11(2)14-13(18)9-12(15(19)16(14)21-3)10-17(20)7-5-4-6-8-17/h9,11,20H,4-8,10H2,1-3H3
InChIKeyGVSRZPKCIQOBLV-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.71
Rot. Bonds4

About 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 122183894) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID122183894
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C=C(CC2(O)CCCCC2)C1=O
InChIInChI=1S/C17H24O4/c1-11(2)14-13(18)9-12(15(19)16(14)21-3)10-17(20)7-5-4-6-8-17/h9,11,20H,4-8,10H2,1-3H3
InChIKeyGVSRZPKCIQOBLV-UHFFFAOYSA-N
XLogP2.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (CID 122183894) is 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is COC1=C(C(C)C)C(=O)C=C(CC2(O)CCCCC2)C1=O.
What is the InChIKey of 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is GVSRZPKCIQOBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-11(2)14-13(18)9-12(15(19)16(14)21-3)10-17(20)7-5-4-6-8-17/h9,11,20H,4-8,10H2,1-3H3.
What are the key properties of 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 292.38 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-hydroxycyclohexyl)methyl]-3-methoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 122183894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).