6-but-1-enyl-5-(2-carboxyethyl)-6-methylcyclohexa-1,3-diene-1-carboxylic acid

C15H20O4 — CID 67666992

IUPAC6-but-1-enyl-5-(2-carboxyethyl)-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCCC=CC1(C)C(C(=O)O)=CC=CC1CCC(=O)O
InChIInChI=1S/C15H20O4/c1-3-4-10-15(2)11(8-9-13(16)17)6-5-7-12(15)14(18)19/h4-7,10-11H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyNSOJCRQQVKBRTK-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.02
Rot. Bonds6

About 6-but-1-enyl-5-(2-carboxyethyl)-6-methylcyclohexa-1,3-diene-1-carboxylic acid

6-but-1-enyl-5-(2-carboxyethyl)-6-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 67666992) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-but-1-enyl-5-(2-carboxyethyl)-6-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-but-1-enyl-5-(2-carboxyethyl)-6-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID67666992
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name6-but-1-enyl-5-(2-carboxyethyl)-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCCC=CC1(C)C(C(=O)O)=CC=CC1CCC(=O)O
InChIInChI=1S/C15H20O4/c1-3-4-10-15(2)11(8-9-13(16)17)6-5-7-12(15)14(18)19/h4-7,10-11H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyNSOJCRQQVKBRTK-UHFFFAOYSA-N
XLogP3.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-but-1-enyl-5-(2-carboxyethyl)-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 6-but-1-enyl-5-(2-carboxyethyl)-6-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 67666992) is 6-but-1-enyl-5-(2-carboxyethyl)-6-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 6-but-1-enyl-5-(2-carboxyethyl)-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 6-but-1-enyl-5-(2-carboxyethyl)-6-methylcyclohexa-1,3-diene-1-carboxylic acid is CCC=CC1(C)C(C(=O)O)=CC=CC1CCC(=O)O.
What is the InChIKey of 6-but-1-enyl-5-(2-carboxyethyl)-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is NSOJCRQQVKBRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-4-10-15(2)11(8-9-13(16)17)6-5-7-12(15)14(18)19/h4-7,10-11H,3,8-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 6-but-1-enyl-5-(2-carboxyethyl)-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
6-but-1-enyl-5-(2-carboxyethyl)-6-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-1-enyl-5-(2-carboxyethyl)-6-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 67666992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).