3-but-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid

C20H30O4 — CID 123197829

IUPAC3-but-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid
SMILESC=C(C=CC(=C)C(C)=C(C(C)=CC)C(OC(C)(C)C)C(=O)O)OC
InChIInChI=1S/C20H30O4/c1-10-13(2)17(18(19(21)22)24-20(6,7)8)16(5)14(3)11-12-15(4)23-9/h10-12,18H,3-4H2,1-2,5-9H3,(H,21,22)
InChIKeyYFNDAERUZPTXIB-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.81
Rot. Bonds8

About 3-but-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid

3-but-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid (PubChem CID 123197829) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-but-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid.

Molecular Properties

Compound Name3-but-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid
PubChem CID123197829
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name3-but-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid
SMILESC=C(C=CC(=C)C(C)=C(C(C)=CC)C(OC(C)(C)C)C(=O)O)OC
InChIInChI=1S/C20H30O4/c1-10-13(2)17(18(19(21)22)24-20(6,7)8)16(5)14(3)11-12-15(4)23-9/h10-12,18H,3-4H2,1-2,5-9H3,(H,21,22)
InChIKeyYFNDAERUZPTXIB-UHFFFAOYSA-N
XLogP4.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.81
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'}

Analyze 3-but-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 10041466
(2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 10381062
(3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid
CID 123293891
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
(3Z)-2-acetyloxy-3-(1-fluoroethenyl)hexa-3,5-dienoic acid
CID 156646685
Methylene butyryl-phenoxyacetic acid
CID 129677075
(2S,3R,5Z)-3-hydroxy-2-[(1E,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 101199338
ethyl (E)-2-hydroxy-4-methylidenehept-5-enoate
CID 10797576
Ethyl 2-hydroxy-2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)acetate
CID 101392045

Frequently Asked Questions

What is the IUPAC name of 3-but-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid?
The IUPAC name of 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) is 3-but-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid.
What is the SMILES notation for 3-but-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid?
The canonical SMILES for 3-but-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid is C=C(C=CC(=C)C(C)=C(C(C)=CC)C(OC(C)(C)C)C(=O)O)OC.
What is the InChIKey of 3-but-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid?
The InChIKey is YFNDAERUZPTXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-10-13(2)17(18(19(21)22)24-20(6,7)8)16(5)14(3)11-12-15(4)23-9/h10-12,18H,3-4H2,1-2,5-9H3,(H,21,22).
What are the key properties of 3-but-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid?
3-but-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid is sourced from PubChem (CID 123197829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).