6-butoxycyclohexa-2,4-diene-1-carboxylic acid

C11H16O3 — CID 175024071

IUPAC6-butoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCOC1C=CC=CC1C(=O)O
InChIInChI=1S/C11H16O3/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h4-7,9-10H,2-3,8H2,1H3,(H,12,13)
InChIKeyGTKKGGIQZZKBQK-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.00
Rot. Bonds5

About 6-butoxycyclohexa-2,4-diene-1-carboxylic acid

6-butoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 175024071) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 6-butoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-butoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID175024071
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name6-butoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCOC1C=CC=CC1C(=O)O
InChIInChI=1S/C11H16O3/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h4-7,9-10H,2-3,8H2,1H3,(H,12,13)
InChIKeyGTKKGGIQZZKBQK-UHFFFAOYSA-N
XLogP2.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R,2S)-2-butoxycyclopent-3-en-1-yl]-N-hydroxycarbamate
CID 101466013
tert-butyl N-[(1R,2R)-2-butoxycyclopent-3-en-1-yl]-N-hydroxycarbamate
CID 101466009
5-nonoxycyclopenta-1,3-diene
CID 172821169
(1S,2R,3R,4S,5S,6R)-3,4,5,6-tetrabutoxycyclohexane-1,2-diol
CID 70406349
dibutoxy(cyclopenta-2,4-dien-1-yl)borane
CID 101333486
2-(butoxymethylidene)cyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175200308
butyl hydrogen carbonate
CID 157271096
acetic acid;pentylmercury
CID 88743685
acetic acid;1-butoxybutane
CID 22256220
2-[hydroxy-[(1S,2R,4S,5S)-2,3,4-tributoxy-5,6-bis[[carboxymethyl(hydroxy)phosphoryl]oxy]cyclohexyl]oxyphosphoryl]acetic acid
CID 87475014
3-butoxy-4-(2-methoxyethyl)cyclopentene
CID 118406794
1-(6,6-dibutoxycyclohexa-2,4-dien-1-yl)ethanone
CID 139973216

Frequently Asked Questions

What is the IUPAC name of 6-butoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-butoxycyclohexa-2,4-diene-1-carboxylic acid (CID 175024071) is 6-butoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-butoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-butoxycyclohexa-2,4-diene-1-carboxylic acid is CCCCOC1C=CC=CC1C(=O)O.
What is the InChIKey of 6-butoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is GTKKGGIQZZKBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h4-7,9-10H,2-3,8H2,1H3,(H,12,13).
What are the key properties of 6-butoxycyclohexa-2,4-diene-1-carboxylic acid?
6-butoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 175024071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).