4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid

C17H20O4 — CID 23171707

IUPAC4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCOc1ccccc1C1(O)C=CC(C(=O)O)C=C1
InChIInChI=1S/C17H20O4/c1-2-3-12-21-15-7-5-4-6-14(15)17(20)10-8-13(9-11-17)16(18)19/h4-11,13,20H,2-3,12H2,1H3,(H,18,19)
InChIKeyPENHKUISDYCGGQ-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.88
Rot. Bonds6

About 4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid

4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 23171707) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
PubChem CID23171707
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCOc1ccccc1C1(O)C=CC(C(=O)O)C=C1
InChIInChI=1S/C17H20O4/c1-2-3-12-21-15-7-5-4-6-14(15)17(20)10-8-13(9-11-17)16(18)19/h4-11,13,20H,2-3,12H2,1H3,(H,18,19)
InChIKeyPENHKUISDYCGGQ-UHFFFAOYSA-N
XLogP2.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 137367516
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CID 176600584
4-(2-butoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 173370763
1-(2-butoxyphenyl)propan-2-one
CID 82161473
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1,3-bis(2-butoxyphenyl)urea
CID 17170447
zinc bis(2-butoxybenzoate)
CID 67242742
2-pentoxybenzoic acid;hydrochloride
CID 70416265
acetic acid;butoxybenzene
CID 162338086
2-(2-butoxyphenyl)sulfonylacetic acid
CID 151568979
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid (CID 23171707) is 4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid is CCCCOc1ccccc1C1(O)C=CC(C(=O)O)C=C1.
What is the InChIKey of 4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is PENHKUISDYCGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-2-3-12-21-15-7-5-4-6-14(15)17(20)10-8-13(9-11-17)16(18)19/h4-11,13,20H,2-3,12H2,1H3,(H,18,19).
What are the key properties of 4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid?
4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 288.34 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 23171707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).