6-butoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

C11H16O4 — CID 150364233

IUPAC6-butoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCOC1(O)C=CC=CC1C(=O)O
InChIInChI=1S/C11H16O4/c1-2-3-8-15-11(14)7-5-4-6-9(11)10(12)13/h4-7,9,14H,2-3,8H2,1H3,(H,12,13)
InChIKeyGWIWFLOEUSFUGX-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.32
Rot. Bonds5

About 6-butoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

6-butoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 150364233) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 6-butoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-butoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID150364233
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name6-butoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCOC1(O)C=CC=CC1C(=O)O
InChIInChI=1S/C11H16O4/c1-2-3-8-15-11(14)7-5-4-6-9(11)10(12)13/h4-7,9,14H,2-3,8H2,1H3,(H,12,13)
InChIKeyGWIWFLOEUSFUGX-UHFFFAOYSA-N
XLogP1.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Biselyngbyolide B
CID 76900277
(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-18-[(Z)-3-hydroxy-2-methylprop-1-enyl]-8-methoxy-9,11-dimethyl-1-oxacyclooctadeca-5,9,13,15-tetraen-2-one
CID 145970082
(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-11-methyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-5,9,13,15-tetraen-2-one
CID 177651160
(4S,5E,8S,9E,11S,13E,15E,18S)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-5,9,13,15-tetraen-2-one
CID 177651421
(4S,5E,8S,9E,11S,13E,15E,18R)-4,8-dihydroxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-5,9,13,15-tetraen-2-one
CID 177651865
(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(Z)-2-methylhex-1-enyl]-1-oxacyclooctadeca-5,9,13,15-tetraen-2-one
CID 177651975
Methyl 6-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 123625865
o-Ethoxy salicylaldehyde
CID 152758275
6-Fluoro-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 90424136
2,6-Difluoro-6-propoxycyclohexa-2,4-diene-1-carboxylic acid
CID 121304289
(6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 141100596
Methyl 4-fluoro-6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
CID 141501685

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-butoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 150364233) is 6-butoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-butoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-butoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is CCCCOC1(O)C=CC=CC1C(=O)O.
What is the InChIKey of 6-butoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is GWIWFLOEUSFUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-3-8-15-11(14)7-5-4-6-9(11)10(12)13/h4-7,9,14H,2-3,8H2,1H3,(H,12,13).
What are the key properties of 6-butoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
6-butoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 150364233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).