1-butyl-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid

C11H16O3 — CID 67343829

IUPAC1-butyl-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCC1(C(=O)O)C=CC(O)=CC1
InChIInChI=1S/C11H16O3/c1-2-3-6-11(10(13)14)7-4-9(12)5-8-11/h4-5,7,12H,2-3,6,8H2,1H3,(H,13,14)
InChIKeyREUNLTDKVSLTAY-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.65
Rot. Bonds4

About 1-butyl-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid

1-butyl-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67343829) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-butyl-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-butyl-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67343829
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1-butyl-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCC1(C(=O)O)C=CC(O)=CC1
InChIInChI=1S/C11H16O3/c1-2-3-6-11(10(13)14)7-4-9(12)5-8-11/h4-5,7,12H,2-3,6,8H2,1H3,(H,13,14)
InChIKeyREUNLTDKVSLTAY-UHFFFAOYSA-N
XLogP2.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-butyl-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 67343829) is 1-butyl-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-butyl-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-butyl-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid is CCCCC1(C(=O)O)C=CC(O)=CC1.
What is the InChIKey of 1-butyl-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is REUNLTDKVSLTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-3-6-11(10(13)14)7-4-9(12)5-8-11/h4-5,7,12H,2-3,6,8H2,1H3,(H,13,14).
What are the key properties of 1-butyl-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
1-butyl-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-hydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67343829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).