2-[1-[1-ethyl-6-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-3-methylbutylidene]propanedioic acid

C20H30O4 — CID 90311394

IUPAC2-[1-[1-ethyl-6-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-3-methylbutylidene]propanedioic acid
SMILESCCC1(C(CC(C)C)=C(C(=O)O)C(=O)O)C=CC=CC1CC(C)C
InChIInChI=1S/C20H30O4/c1-6-20(10-8-7-9-15(20)11-13(2)3)16(12-14(4)5)17(18(21)22)19(23)24/h7-10,13-15H,6,11-12H2,1-5H3,(H,21,22)(H,23,24)
InChIKeyMELAXTYAUKBTKX-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.68
Rot. Bonds8

About 2-[1-[1-ethyl-6-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-3-methylbutylidene]propanedioic acid

2-[1-[1-ethyl-6-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-3-methylbutylidene]propanedioic acid (PubChem CID 90311394) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[1-[1-ethyl-6-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-3-methylbutylidene]propanedioic acid.

Molecular Properties

Compound Name2-[1-[1-ethyl-6-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-3-methylbutylidene]propanedioic acid
PubChem CID90311394
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-[1-[1-ethyl-6-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-3-methylbutylidene]propanedioic acid
SMILESCCC1(C(CC(C)C)=C(C(=O)O)C(=O)O)C=CC=CC1CC(C)C
InChIInChI=1S/C20H30O4/c1-6-20(10-8-7-9-15(20)11-13(2)3)16(12-14(4)5)17(18(21)22)19(23)24/h7-10,13-15H,6,11-12H2,1-5H3,(H,21,22)(H,23,24)
InChIKeyMELAXTYAUKBTKX-UHFFFAOYSA-N
XLogP4.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid
CID 90311156
2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid
CID 70574562
bis(1,6-diethylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 142747864
2-[2,2-diethyl-4-methyl-1-(2-methylpropyl)pentylidene]propanedioic acid
CID 90311199
(2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid
CID 124722225
[6-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]methanol;bis(2-methylprop-2-enoic acid)
CID 175550836
bis(1,6-dipropylcyclohexa-2,4-dien-1-yl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 142748199
1-butyl-6-[2-(2-propylphenyl)ethyl]cyclohexa-2,4-diene-1-carboxylic acid
CID 172797659
acetic acid;cyclohexa-3,5-diene-1,2-diol
CID 71339851
(Z)-2-(2-methylpropyl)pent-2-enoic acid
CID 18516543
1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 67747019
(1-methyl-6-propylcyclohexa-2,4-dien-1-yl)methanol
CID 175761556

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-ethyl-6-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-3-methylbutylidene]propanedioic acid?
The IUPAC name of 2-[1-[1-ethyl-6-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-3-methylbutylidene]propanedioic acid (CID 90311394) is 2-[1-[1-ethyl-6-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-3-methylbutylidene]propanedioic acid.
What is the SMILES notation for 2-[1-[1-ethyl-6-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-3-methylbutylidene]propanedioic acid?
The canonical SMILES for 2-[1-[1-ethyl-6-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-3-methylbutylidene]propanedioic acid is CCC1(C(CC(C)C)=C(C(=O)O)C(=O)O)C=CC=CC1CC(C)C.
What is the InChIKey of 2-[1-[1-ethyl-6-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-3-methylbutylidene]propanedioic acid?
The InChIKey is MELAXTYAUKBTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-6-20(10-8-7-9-15(20)11-13(2)3)16(12-14(4)5)17(18(21)22)19(23)24/h7-10,13-15H,6,11-12H2,1-5H3,(H,21,22)(H,23,24).
What are the key properties of 2-[1-[1-ethyl-6-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-3-methylbutylidene]propanedioic acid?
2-[1-[1-ethyl-6-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-3-methylbutylidene]propanedioic acid has a molecular weight of 334.46 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-ethyl-6-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-3-methylbutylidene]propanedioic acid is sourced from PubChem (CID 90311394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).