3-but-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid

C21H34O4 — CID 123466077

IUPAC3-but-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid
SMILESCC=C(C)C(=C(C)C(=CC=C(C)OC)CC)C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H34O4/c1-10-14(3)18(19(20(22)23)25-21(6,7)8)16(5)17(11-2)13-12-15(4)24-9/h10,12-13,19H,11H2,1-9H3,(H,22,23)
InChIKeyDZBDPAJQOIUWBW-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.42
Rot. Bonds8

About 3-but-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid

3-but-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid (PubChem CID 123466077) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 3-but-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid.

Molecular Properties

Compound Name3-but-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid
PubChem CID123466077
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name3-but-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid
SMILESCC=C(C)C(=C(C)C(=CC=C(C)OC)CC)C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H34O4/c1-10-14(3)18(19(20(22)23)25-21(6,7)8)16(5)17(11-2)13-12-15(4)24-9/h10,12-13,19H,11H2,1-9H3,(H,22,23)
InChIKeyDZBDPAJQOIUWBW-UHFFFAOYSA-N
XLogP5.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.42
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

(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
1,4-Diethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 70630679
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
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
8-Methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid
CID 123240586
4-(2,3-Dimethoxyprop-1-enyl)hept-4-enoic acid
CID 123416382
(5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid
CID 123645274

Frequently Asked Questions

What is the IUPAC name of 3-but-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid?
The IUPAC name of 3-but-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid (CID 123466077) is 3-but-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid.
What is the SMILES notation for 3-but-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid?
The canonical SMILES for 3-but-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid is CC=C(C)C(=C(C)C(=CC=C(C)OC)CC)C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-but-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid?
The InChIKey is DZBDPAJQOIUWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-10-14(3)18(19(20(22)23)25-21(6,7)8)16(5)17(11-2)13-12-15(4)24-9/h10,12-13,19H,11H2,1-9H3,(H,22,23).
What are the key properties of 3-but-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid?
3-but-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid has a molecular weight of 350.50 g/mol, XLogP of 5.42, 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-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid is sourced from PubChem (CID 123466077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).