6-but-3-enoxycyclohexa-1,5-diene-1-carboxylic acid

C11H14O3 — CID 89244885

IUPAC6-but-3-enoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESC=CCCOC1=CCCC=C1C(=O)O
InChIInChI=1S/C11H14O3/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h2,6-7H,1,3-5,8H2,(H,12,13)
InChIKeyOJRIZMJXNAGGRK-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.27
Rot. Bonds5

About 6-but-3-enoxycyclohexa-1,5-diene-1-carboxylic acid

6-but-3-enoxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 89244885) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 6-but-3-enoxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-but-3-enoxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID89244885
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name6-but-3-enoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESC=CCCOC1=CCCC=C1C(=O)O
InChIInChI=1S/C11H14O3/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h2,6-7H,1,3-5,8H2,(H,12,13)
InChIKeyOJRIZMJXNAGGRK-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-but-3-enoxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 6-but-3-enoxycyclohexa-1,5-diene-1-carboxylic acid (CID 89244885) is 6-but-3-enoxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 6-but-3-enoxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 6-but-3-enoxycyclohexa-1,5-diene-1-carboxylic acid is C=CCCOC1=CCCC=C1C(=O)O.
What is the InChIKey of 6-but-3-enoxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is OJRIZMJXNAGGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h2,6-7H,1,3-5,8H2,(H,12,13).
What are the key properties of 6-but-3-enoxycyclohexa-1,5-diene-1-carboxylic acid?
6-but-3-enoxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enoxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 89244885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).