2-[[(5Z)-5-[hydroxy(phenyl)methylidene]-2-methoxy-1,3-bis(3-methylbut-2-enyl)-4,6-dioxocyclohex-2-en-1-yl]methyl]-3-methylbut-2-enal

C30H36O5 — CID 177431647

IUPAC2-[[(5Z)-5-[hydroxy(phenyl)methylidene]-2-methoxy-1,3-bis(3-methylbut-2-enyl)-4,6-dioxocyclohex-2-en-1-yl]methyl]-3-methylbut-2-enal
SMILESCOC1=C(CC=C(C)C)C(=O)/C(=C(/O)c2ccccc2)C(=O)C1(CC=C(C)C)CC(C=O)=C(C)C
InChIInChI=1S/C30H36O5/c1-19(2)13-14-24-27(33)25(26(32)22-11-9-8-10-12-22)28(34)30(29(24)35-7,16-15-20(3)4)17-23(18-31)21(5)6/h8-13,15,18,32H,14,16-17H2,1-7H3/b26-25-
InChIKeyUKIHVXXCVJFYGS-QPLCGJKRSA-N
MW476.61 g/mol
LogP6.63
Rot. Bonds9

About 2-[[(5Z)-5-[hydroxy(phenyl)methylidene]-2-methoxy-1,3-bis(3-methylbut-2-enyl)-4,6-dioxocyclohex-2-en-1-yl]methyl]-3-methylbut-2-enal

2-[[(5Z)-5-[hydroxy(phenyl)methylidene]-2-methoxy-1,3-bis(3-methylbut-2-enyl)-4,6-dioxocyclohex-2-en-1-yl]methyl]-3-methylbut-2-enal (PubChem CID 177431647) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is 2-[[(5Z)-5-[hydroxy(phenyl)methylidene]-2-methoxy-1,3-bis(3-methylbut-2-enyl)-4,6-dioxocyclohex-2-en-1-yl]methyl]-3-methylbut-2-enal.

Molecular Properties

Compound Name2-[[(5Z)-5-[hydroxy(phenyl)methylidene]-2-methoxy-1,3-bis(3-methylbut-2-enyl)-4,6-dioxocyclohex-2-en-1-yl]methyl]-3-methylbut-2-enal
PubChem CID177431647
Molecular FormulaC30H36O5
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Name2-[[(5Z)-5-[hydroxy(phenyl)methylidene]-2-methoxy-1,3-bis(3-methylbut-2-enyl)-4,6-dioxocyclohex-2-en-1-yl]methyl]-3-methylbut-2-enal
SMILESCOC1=C(CC=C(C)C)C(=O)/C(=C(/O)c2ccccc2)C(=O)C1(CC=C(C)C)CC(C=O)=C(C)C
InChIInChI=1S/C30H36O5/c1-19(2)13-14-24-27(33)25(26(32)22-11-9-8-10-12-22)28(34)30(29(24)35-7,16-15-20(3)4)17-23(18-31)21(5)6/h8-13,15,18,32H,14,16-17H2,1-7H3/b26-25-
InChIKeyUKIHVXXCVJFYGS-QPLCGJKRSA-N
XLogP6.63
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 139031176
(1S,3aR,7E,9aS)-7-[hydroxy(phenyl)methylidene]-1-(2-hydroxypropan-2-yl)-3a-methyl-5,5-bis(3-methylbut-2-enyl)-2,3,9,9a-tetrahydro-1H-cyclopenta[b]chromene-6,8-dione
CID 171714006
(3R,3aS,5R,6'E,7R,7aR)-3,7-dihydroxy-6'-[hydroxy(phenyl)methylidene]-3,7-dimethyl-2',2'-bis(3-methylbut-2-enyl)spiro[1,2,3a,4,6,7a-hexahydroindene-5,4'-cyclohexane]-1',3',5'-trione
CID 54672448
(6Z)-5-hydroxy-4-[[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 14502638
7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile
CID 75307858
4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
CID 153163930
(1R,2R,4R,8S,9R)-9-hydroxy-6-[hydroxy(phenyl)methylidene]-1-methyl-2,4,8-tris(3-methylbut-2-enyl)-10-oxatricyclo[6.2.1.04,9]undecane-5,7-dione
CID 163058943
5-benzyl-1,3-dimethyl-5-(3-methylbut-2-enyl)-1,3-diazinane-2,4,6-trione
CID 102590418
(1R,5S,7S)-3-[hydroxy(phenyl)methylidene]-5,6,6-trimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 162884041
(1R,6R,7S)-3-[hydroxy(phenyl)methylidene]-6-methyl-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 102524374
(1S,5R,6R,7S)-3-[hydroxy(phenyl)methylidene]-6-methyl-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 162866652
1,3-dimethoxy-2-(3-methylbut-2-enyl)benzene
CID 54284542

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-[hydroxy(phenyl)methylidene]-2-methoxy-1,3-bis(3-methylbut-2-enyl)-4,6-dioxocyclohex-2-en-1-yl]methyl]-3-methylbut-2-enal?
The IUPAC name of 2-[[(5Z)-5-[hydroxy(phenyl)methylidene]-2-methoxy-1,3-bis(3-methylbut-2-enyl)-4,6-dioxocyclohex-2-en-1-yl]methyl]-3-methylbut-2-enal (CID 177431647) is 2-[[(5Z)-5-[hydroxy(phenyl)methylidene]-2-methoxy-1,3-bis(3-methylbut-2-enyl)-4,6-dioxocyclohex-2-en-1-yl]methyl]-3-methylbut-2-enal.
What is the SMILES notation for 2-[[(5Z)-5-[hydroxy(phenyl)methylidene]-2-methoxy-1,3-bis(3-methylbut-2-enyl)-4,6-dioxocyclohex-2-en-1-yl]methyl]-3-methylbut-2-enal?
The canonical SMILES for 2-[[(5Z)-5-[hydroxy(phenyl)methylidene]-2-methoxy-1,3-bis(3-methylbut-2-enyl)-4,6-dioxocyclohex-2-en-1-yl]methyl]-3-methylbut-2-enal is COC1=C(CC=C(C)C)C(=O)/C(=C(/O)c2ccccc2)C(=O)C1(CC=C(C)C)CC(C=O)=C(C)C.
What is the InChIKey of 2-[[(5Z)-5-[hydroxy(phenyl)methylidene]-2-methoxy-1,3-bis(3-methylbut-2-enyl)-4,6-dioxocyclohex-2-en-1-yl]methyl]-3-methylbut-2-enal?
The InChIKey is UKIHVXXCVJFYGS-QPLCGJKRSA-N. The full InChI is InChI=1S/C30H36O5/c1-19(2)13-14-24-27(33)25(26(32)22-11-9-8-10-12-22)28(34)30(29(24)35-7,16-15-20(3)4)17-23(18-31)21(5)6/h8-13,15,18,32H,14,16-17H2,1-7H3/b26-25-.
What are the key properties of 2-[[(5Z)-5-[hydroxy(phenyl)methylidene]-2-methoxy-1,3-bis(3-methylbut-2-enyl)-4,6-dioxocyclohex-2-en-1-yl]methyl]-3-methylbut-2-enal?
2-[[(5Z)-5-[hydroxy(phenyl)methylidene]-2-methoxy-1,3-bis(3-methylbut-2-enyl)-4,6-dioxocyclohex-2-en-1-yl]methyl]-3-methylbut-2-enal has a molecular weight of 476.61 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-5-[hydroxy(phenyl)methylidene]-2-methoxy-1,3-bis(3-methylbut-2-enyl)-4,6-dioxocyclohex-2-en-1-yl]methyl]-3-methylbut-2-enal is sourced from PubChem (CID 177431647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).