4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one

C17H26O5 — CID 10495163

IUPAC4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one
SMILESC=C(C)C1(O)C(C)=C(OC)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C17H26O5/c1-9(2)17(19)12(7)14(20-8)13(18)15(21-10(3)4)16(17)22-11(5)6/h10-11,19H,1H2,2-8H3
InChIKeyVJQWRVLOPLVYLO-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.86
Rot. Bonds6

About 4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one

4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one (PubChem CID 10495163) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one
PubChem CID10495163
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one
SMILESC=C(C)C1(O)C(C)=C(OC)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C17H26O5/c1-9(2)17(19)12(7)14(20-8)13(18)15(21-10(3)4)16(17)22-11(5)6/h10-11,19H,1H2,2-8H3
InChIKeyVJQWRVLOPLVYLO-UHFFFAOYSA-N
XLogP2.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Cyclopenten-1-yl)-4-hydroxy-2,3-diisopropoxy-6-methoxy-5-methyl-2,5-cyclohexadien-1-one
CID 10806795
4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-dien-1-one
CID 121399557
4-Hydroxy-2,3-dimethoxy-6-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexa-2,5-dien-1-one
CID 123261910
6-Hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-one
CID 10519013
4-Hydroxy-4-(2-methylprop-1-enyl)-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10682370
6-hydroxy-2,3-diisopropoxy-4-methoxy-5-methyl-6-[(1E)-1-methyl-1-propenyl]-2,4-cyclohexadien-1-one
CID 10711114
4-hydroxy-2,3-diisopropoxy-6-methoxy-5-methyl-4-[(1E)-1-methyl-1-propenyl]-2,5-cyclohexadien-1-one
CID 10805921
4-hydroxy-5-methyl-2,3-di(propan-2-yloxy)-4-[(E)-prop-1-enyl]cyclohexa-2,5-dien-1-one
CID 10826608
5-[(Z,1R,2R)-1,2-dihydroxyhex-3-enyl]-2,2,4-trimethylfuran-3-one
CID 21603108
2-(Hydroxymethyl)-5-(3-hydroxy-3-methylbutoxy)pyran-4-one
CID 79869706
(6S)-6-[(E)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one
CID 92980949
(6R)-6-[(E)-but-2-en-2-yl]-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one
CID 92980950

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one (CID 10495163) is 4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one is C=C(C)C1(O)C(C)=C(OC)C(=O)C(OC(C)C)=C1OC(C)C.
What is the InChIKey of 4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one?
The InChIKey is VJQWRVLOPLVYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-9(2)17(19)12(7)14(20-8)13(18)15(21-10(3)4)16(17)22-11(5)6/h10-11,19H,1H2,2-8H3.
What are the key properties of 4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one?
4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one has a molecular weight of 310.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methoxy-3-methyl-5,6-di(propan-2-yloxy)-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10495163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).