8-methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid

C19H30O4 — CID 123240586

IUPAC8-methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid
SMILESC=C(C(C)=CC=C(C)OC)C(=C(C)C)C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H30O4/c1-12(2)16(17(18(20)21)23-19(6,7)8)15(5)13(3)10-11-14(4)22-9/h10-11,17H,5H2,1-4,6-9H3,(H,20,21)
InChIKeySSUZPTMZIJILHV-UHFFFAOYSA-N
MW322.44 g/mol
LogP4.64
Rot. Bonds7

About 8-methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid

8-methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid (PubChem CID 123240586) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is 8-methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid.

Molecular Properties

Compound Name8-methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid
PubChem CID123240586
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Name8-methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid
SMILESC=C(C(C)=CC=C(C)OC)C(=C(C)C)C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H30O4/c1-12(2)16(17(18(20)21)23-19(6,7)8)15(5)13(3)10-11-14(4)22-9/h10-11,17H,5H2,1-4,6-9H3,(H,20,21)
InChIKeySSUZPTMZIJILHV-UHFFFAOYSA-N
XLogP4.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

8-Methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid
CID 123828273
3-(1-Fluoroprop-1-en-2-yl)-8-hydroxy-5-methylidene-2-[(2-methylpropan-2-yl)oxy]octa-3,6-dienoic acid
CID 124033289
(4E,5Z,7E)-7-ethoxy-4-(fluoromethylidene)-2-(propoxymethoxy)deca-5,7-dienoic acid
CID 144351426
methyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate
CID 153176887
Methylene butyryl-phenoxyacetic acid
CID 129677075
7-Methoxy-2,3,4,5-tetrahydro-1-benzofuran-2-carboxylic acid
CID 23055428
Methyl 2-(6-ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylate
CID 52917850
6-(3,4,5-Trihydroxy-8-methoxycarbonyl-6-oxobenzo[7]annulen-2-yl)oxyhexanoic acid
CID 58275149
2-(6-Ethoxy-6-oxohexoxy)-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid
CID 58275187
2,3,4,6-Tetrahydrochromen-6-ide-2-carboxylic acid;yttrium
CID 59118127
3-But-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid
CID 123197829
2-Acetyloxy-2-cyclohexa-1,3-dien-1-ylacetic acid
CID 123452076

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid?
The IUPAC name of 8-methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid (CID 123240586) is 8-methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid.
What is the SMILES notation for 8-methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid?
The canonical SMILES for 8-methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid is C=C(C(C)=CC=C(C)OC)C(=C(C)C)C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 8-methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid?
The InChIKey is SSUZPTMZIJILHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-12(2)16(17(18(20)21)23-19(6,7)8)15(5)13(3)10-11-14(4)22-9/h10-11,17H,5H2,1-4,6-9H3,(H,20,21).
What are the key properties of 8-methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid?
8-methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid has a molecular weight of 322.44 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid is sourced from PubChem (CID 123240586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).