(5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid

C19H30O4 — CID 123645274

IUPAC(5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid
SMILESCC=C(C)C(=C(C)/C(C)=C/CC(C)=O)C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H30O4/c1-9-12(2)16(15(5)13(3)10-11-14(4)20)17(18(21)22)23-19(6,7)8/h9-10,17H,11H2,1-8H3,(H,21,22)/b12-9?,13-10+,16-15?
InChIKeyJKIHHGZOSMEYDX-ITYVXYNISA-N
MW322.45 g/mol
LogP4.46
Rot. Bonds7

About (5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid

(5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid (PubChem CID 123645274) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is (5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid.

Molecular Properties

Compound Name(5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid
PubChem CID123645274
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name(5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid
SMILESCC=C(C)C(=C(C)/C(C)=C/CC(C)=O)C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H30O4/c1-9-12(2)16(15(5)13(3)10-11-14(4)20)17(18(21)22)23-19(6,7)8/h9-10,17H,11H2,1-8H3,(H,21,22)/b12-9?,13-10+,16-15?
InChIKeyJKIHHGZOSMEYDX-ITYVXYNISA-N
XLogP4.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E,6S,9E,11Z,15E)-6-(hydroxymethyl)-4,12-dimethyl-1,7-dioxacyclooctadeca-3,9,11,15-tetraene-8,14-dione
CID 71535163
(3E,6R,9E,11Z,15E)-6-(hydroxymethyl)-4,12-dimethyl-1,7-dioxacyclooctadeca-3,9,11,15-tetraene-8,14-dione
CID 145960610
(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
1-Pentoxycyclohexa-2,4-diene-1-carboxylic acid
CID 67810527
Methyl 3-(4-cyclohexa-2,4-dien-1-yloxycyclohexa-1,5-dien-1-yl)-2-hydroxypropanoate
CID 89952552
Ethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate
CID 123183731

Frequently Asked Questions

What is the IUPAC name of (5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid?
The IUPAC name of (5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid (CID 123645274) is (5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid.
What is the SMILES notation for (5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid?
The canonical SMILES for (5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid is CC=C(C)C(=C(C)/C(C)=C/CC(C)=O)C(OC(C)(C)C)C(=O)O.
What is the InChIKey of (5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid?
The InChIKey is JKIHHGZOSMEYDX-ITYVXYNISA-N. The full InChI is InChI=1S/C19H30O4/c1-9-12(2)16(15(5)13(3)10-11-14(4)20)17(18(21)22)23-19(6,7)8/h9-10,17H,11H2,1-8H3,(H,21,22)/b12-9?,13-10+,16-15?.
What are the key properties of (5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid?
(5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid has a molecular weight of 322.45 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid is sourced from PubChem (CID 123645274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).