3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

C18H20O4 — CID 23646342

IUPAC3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCc1cccc(CCC2=C(O)C(=O)C=C(O)C2=O)c1
InChIInChI=1S/C18H20O4/c1-2-3-5-12-6-4-7-13(10-12)8-9-14-17(21)15(19)11-16(20)18(14)22/h4,6-7,10-11,19,22H,2-3,5,8-9H2,1H3
InChIKeyQEKIYQXKNGTDPY-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.37
Rot. Bonds6

About 3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 23646342) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID23646342
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCc1cccc(CCC2=C(O)C(=O)C=C(O)C2=O)c1
InChIInChI=1S/C18H20O4/c1-2-3-5-12-6-4-7-13(10-12)8-9-14-17(21)15(19)11-16(20)18(14)22/h4,6-7,10-11,19,22H,2-3,5,8-9H2,1H3
InChIKeyQEKIYQXKNGTDPY-UHFFFAOYSA-N
XLogP3.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2,5-dihydroxy-3-[2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione
CID 11523380
2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione
CID 118733905
3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 19757218
1,3-di(tetradecyl)benzene
CID 91053224
lithium 3-butylbenzoate
CID 101299949
1-(3-butylphenyl)-3-(3,5-dibutylphenyl)propane-1,3-dione
CID 130220574
2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione
CID 22392317
1-butyl-3-prop-2-enylbenzene
CID 140596641
3,5-dibutylphenol
CID 15936149
1,3-bis(3-butylperoxypropyl)benzene
CID 142762210
2-(3-pentylphenyl)ethanol
CID 163236984
sodium;methane;2-(3-pentylphenyl)acetate
CID 157213915

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (CID 23646342) is 3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is CCCCc1cccc(CCC2=C(O)C(=O)C=C(O)C2=O)c1.
What is the InChIKey of 3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is QEKIYQXKNGTDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-2-3-5-12-6-4-7-13(10-12)8-9-14-17(21)15(19)11-16(20)18(14)22/h4,6-7,10-11,19,22H,2-3,5,8-9H2,1H3.
What are the key properties of 3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 300.35 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-butylphenyl)ethyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 23646342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).