2,4-bis[2-butoxy-4-(2-hydroxyethyl)phenyl]cyclobuta-1,3-diene-1,3-diol

C28H36O6 — CID 172715824

IUPAC2,4-bis[2-butoxy-4-(2-hydroxyethyl)phenyl]cyclobuta-1,3-diene-1,3-diol
SMILESCCCCOc1cc(CCO)ccc1C1=C(O)C(c2ccc(CCO)cc2OCCCC)=C1O
InChIInChI=1S/C28H36O6/c1-3-5-15-33-23-17-19(11-13-29)7-9-21(23)25-27(31)26(28(25)32)22-10-8-20(12-14-30)18-24(22)34-16-6-4-2/h7-10,17-18,29-32H,3-6,11-16H2,1-2H3
InChIKeyFVTNEOSRUASWDM-UHFFFAOYSA-N
MW468.59 g/mol
LogP5.37
Rot. Bonds14

About 2,4-bis[2-butoxy-4-(2-hydroxyethyl)phenyl]cyclobuta-1,3-diene-1,3-diol

2,4-bis[2-butoxy-4-(2-hydroxyethyl)phenyl]cyclobuta-1,3-diene-1,3-diol (PubChem CID 172715824) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is 2,4-bis[2-butoxy-4-(2-hydroxyethyl)phenyl]cyclobuta-1,3-diene-1,3-diol.

Molecular Properties

Compound Name2,4-bis[2-butoxy-4-(2-hydroxyethyl)phenyl]cyclobuta-1,3-diene-1,3-diol
PubChem CID172715824
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name2,4-bis[2-butoxy-4-(2-hydroxyethyl)phenyl]cyclobuta-1,3-diene-1,3-diol
SMILESCCCCOc1cc(CCO)ccc1C1=C(O)C(c2ccc(CCO)cc2OCCCC)=C1O
InChIInChI=1S/C28H36O6/c1-3-5-15-33-23-17-19(11-13-29)7-9-21(23)25-27(31)26(28(25)32)22-10-8-20(12-14-30)18-24(22)34-16-6-4-2/h7-10,17-18,29-32H,3-6,11-16H2,1-2H3
InChIKeyFVTNEOSRUASWDM-UHFFFAOYSA-N
XLogP5.37
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 89492931
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[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
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[3,4-di(nonoxy)phenyl]methanol
CID 143615493
2-(4-butoxy-3-ethoxyphenyl)ethanamine
CID 20982697
2-(3-octoxyphenyl)ethanol
CID 141227544
2-[4-[4-[2-(2-methoxyethoxy)-4-methylphenyl]phenyl]-3-methylphenyl]ethanol
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3-(3-butoxy-4-hydroxyphenyl)-2-methylpropanal
CID 121290461
2-(3-pentylphenyl)ethanol
CID 163236984

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2-butoxy-4-(2-hydroxyethyl)phenyl]cyclobuta-1,3-diene-1,3-diol?
The IUPAC name of 2,4-bis[2-butoxy-4-(2-hydroxyethyl)phenyl]cyclobuta-1,3-diene-1,3-diol (CID 172715824) is 2,4-bis[2-butoxy-4-(2-hydroxyethyl)phenyl]cyclobuta-1,3-diene-1,3-diol.
What is the SMILES notation for 2,4-bis[2-butoxy-4-(2-hydroxyethyl)phenyl]cyclobuta-1,3-diene-1,3-diol?
The canonical SMILES for 2,4-bis[2-butoxy-4-(2-hydroxyethyl)phenyl]cyclobuta-1,3-diene-1,3-diol is CCCCOc1cc(CCO)ccc1C1=C(O)C(c2ccc(CCO)cc2OCCCC)=C1O.
What is the InChIKey of 2,4-bis[2-butoxy-4-(2-hydroxyethyl)phenyl]cyclobuta-1,3-diene-1,3-diol?
The InChIKey is FVTNEOSRUASWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O6/c1-3-5-15-33-23-17-19(11-13-29)7-9-21(23)25-27(31)26(28(25)32)22-10-8-20(12-14-30)18-24(22)34-16-6-4-2/h7-10,17-18,29-32H,3-6,11-16H2,1-2H3.
What are the key properties of 2,4-bis[2-butoxy-4-(2-hydroxyethyl)phenyl]cyclobuta-1,3-diene-1,3-diol?
2,4-bis[2-butoxy-4-(2-hydroxyethyl)phenyl]cyclobuta-1,3-diene-1,3-diol has a molecular weight of 468.59 g/mol, XLogP of 5.37, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2-butoxy-4-(2-hydroxyethyl)phenyl]cyclobuta-1,3-diene-1,3-diol is sourced from PubChem (CID 172715824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).