1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione

C24H30O6 — CID 3348725

IUPAC1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione
SMILESCCOc1ccc(O)c(C(=O)CCCCCCC(=O)c2cc(OCC)ccc2O)c1
InChIInChI=1S/C24H30O6/c1-3-29-17-11-13-23(27)19(15-17)21(25)9-7-5-6-8-10-22(26)20-16-18(30-4-2)12-14-24(20)28/h11-16,27-28H,3-10H2,1-2H3
InChIKeyKFUAJKSVRIIVGE-UHFFFAOYSA-N
MW414.50 g/mol
LogP5.30
Rot. Bonds13

About 1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione

1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione (PubChem CID 3348725) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is 1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione.

Molecular Properties

Compound Name1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione
PubChem CID3348725
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione
SMILESCCOc1ccc(O)c(C(=O)CCCCCCC(=O)c2cc(OCC)ccc2O)c1
InChIInChI=1S/C24H30O6/c1-3-29-17-11-13-23(27)19(15-17)21(25)9-7-5-6-8-10-22(26)20-16-18(30-4-2)12-14-24(20)28/h11-16,27-28H,3-10H2,1-2H3
InChIKeyKFUAJKSVRIIVGE-UHFFFAOYSA-N
XLogP5.30
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-2-[C-[9-(5-ethoxy-2-hydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]phenol
CID 4144645
4-ethoxy-2-[(E)-C-[(8E)-8-(5-ethoxy-2-hydroxyphenyl)-8-hydroxyiminooctyl]-N-hydroxycarbonimidoyl]phenol
CID 135589308
1-(2-amino-5-ethoxyphenyl)pentan-1-one
CID 83987894
4-ethoxy-2-(N-hydroxy-C-tridecylcarbonimidoyl)phenol
CID 5139795
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381
1-(2,5-dihydroxyphenyl)dodecan-1-one
CID 14443793
1-(5-ethoxy-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862125
1-(2-hydroxy-5-methylphenyl)dodecan-1-one
CID 158719542
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264480
4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one
CID 82267613
1-(5-ethoxy-1H-indol-3-yl)heptan-1-one
CID 114752203

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione?
The IUPAC name of 1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione (CID 3348725) is 1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione.
What is the SMILES notation for 1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione?
The canonical SMILES for 1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione is CCOc1ccc(O)c(C(=O)CCCCCCC(=O)c2cc(OCC)ccc2O)c1.
What is the InChIKey of 1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione?
The InChIKey is KFUAJKSVRIIVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6/c1-3-29-17-11-13-23(27)19(15-17)21(25)9-7-5-6-8-10-22(26)20-16-18(30-4-2)12-14-24(20)28/h11-16,27-28H,3-10H2,1-2H3.
What are the key properties of 1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione?
1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione has a molecular weight of 414.50 g/mol, XLogP of 5.30, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(5-ethoxy-2-hydroxyphenyl)octane-1,8-dione is sourced from PubChem (CID 3348725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).