2-hydroxy-5-methoxy-3-[(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]cyclohexa-2,5-diene-1,4-dione

C22H30O4 — CID 6438776

IUPAC2-hydroxy-5-methoxy-3-[(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(C/C=C(\C)CCC2C(C)=CCCC2(C)C)C1=O
InChIInChI=1S/C22H30O4/c1-14(9-11-17-15(2)7-6-12-22(17,3)4)8-10-16-20(24)18(23)13-19(26-5)21(16)25/h7-8,13,17,24H,6,9-12H2,1-5H3/b14-8+
InChIKeyQWVBWKKUVQTKEX-RIYZIHGNSA-N
MW358.48 g/mol
LogP4.98
Rot. Bonds6

About 2-hydroxy-5-methoxy-3-[(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]cyclohexa-2,5-diene-1,4-dione

2-hydroxy-5-methoxy-3-[(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 6438776) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-hydroxy-5-methoxy-3-[(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-5-methoxy-3-[(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID6438776
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name2-hydroxy-5-methoxy-3-[(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(C/C=C(\C)CCC2C(C)=CCCC2(C)C)C1=O
InChIInChI=1S/C22H30O4/c1-14(9-11-17-15(2)7-6-12-22(17,3)4)8-10-16-20(24)18(23)13-19(26-5)21(16)25/h7-8,13,17,24H,6,9-12H2,1-5H3/b14-8+
InChIKeyQWVBWKKUVQTKEX-RIYZIHGNSA-N
XLogP4.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.98
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Argentone
CID 10824338
Metachromin C
CID 6440837
Metachromin A
CID 10473589
2-hydroxy-5-methoxy-3-[[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 13917509
(8aS)-7-methoxy-5,8a-dimethyl-3-propan-2-yl-1H-naphthalene-2,6-dione
CID 10706468
Methyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945342
Metachromins X
CID 156019138
Metachromin A Monomethylate
CID 11164649
5-butoxy-3-[(E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-enyl]-2-hydroxycyclohexa-2,5-diene-1,4-dione
CID 10001072
3-[[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 10043960
3-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 24905924
3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 24905926

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methoxy-3-[(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hydroxy-5-methoxy-3-[(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]cyclohexa-2,5-diene-1,4-dione (CID 6438776) is 2-hydroxy-5-methoxy-3-[(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hydroxy-5-methoxy-3-[(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hydroxy-5-methoxy-3-[(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]cyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(O)=C(C/C=C(\C)CCC2C(C)=CCCC2(C)C)C1=O.
What is the InChIKey of 2-hydroxy-5-methoxy-3-[(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QWVBWKKUVQTKEX-RIYZIHGNSA-N. The full InChI is InChI=1S/C22H30O4/c1-14(9-11-17-15(2)7-6-12-22(17,3)4)8-10-16-20(24)18(23)13-19(26-5)21(16)25/h7-8,13,17,24H,6,9-12H2,1-5H3/b14-8+.
What are the key properties of 2-hydroxy-5-methoxy-3-[(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]cyclohexa-2,5-diene-1,4-dione?
2-hydroxy-5-methoxy-3-[(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 358.48 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methoxy-3-[(E)-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 6438776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).