2-butyl-1-(2-methoxyethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C16H24O5 — CID 174567362

IUPAC2-butyl-1-(2-methoxyethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCC1C(C(=O)O)=CC=C(C)C1(CCOC)C(=O)O
InChIInChI=1S/C16H24O5/c1-4-5-6-13-12(14(17)18)8-7-11(2)16(13,15(19)20)9-10-21-3/h7-8,13H,4-6,9-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDYGQWZCNYBPRIE-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.87
Rot. Bonds8

About 2-butyl-1-(2-methoxyethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-butyl-1-(2-methoxyethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174567362) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-butyl-1-(2-methoxyethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-butyl-1-(2-methoxyethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174567362
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name2-butyl-1-(2-methoxyethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCC1C(C(=O)O)=CC=C(C)C1(CCOC)C(=O)O
InChIInChI=1S/C16H24O5/c1-4-5-6-13-12(14(17)18)8-7-11(2)16(13,15(19)20)9-10-21-3/h7-8,13H,4-6,9-10H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDYGQWZCNYBPRIE-UHFFFAOYSA-N
XLogP2.87
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(2-methoxyethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-butyl-1-(2-methoxyethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174567362) is 2-butyl-1-(2-methoxyethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-butyl-1-(2-methoxyethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-butyl-1-(2-methoxyethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CCCCC1C(C(=O)O)=CC=C(C)C1(CCOC)C(=O)O.
What is the InChIKey of 2-butyl-1-(2-methoxyethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is DYGQWZCNYBPRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-4-5-6-13-12(14(17)18)8-7-11(2)16(13,15(19)20)9-10-21-3/h7-8,13H,4-6,9-10H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-butyl-1-(2-methoxyethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-butyl-1-(2-methoxyethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 296.36 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(2-methoxyethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174567362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).