2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one

C25H34O7 — CID 54106076

IUPAC2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one
SMILESCC(C)(O)C(C(=O)C(c1ccc(OCCO)cc1)C(C)(C)O)c1ccc(OCCO)cc1
InChIInChI=1S/C25H34O7/c1-24(2,29)21(17-5-9-19(10-6-17)31-15-13-26)23(28)22(25(3,4)30)18-7-11-20(12-8-18)32-16-14-27/h5-12,21-22,26-27,29-30H,13-16H2,1-4H3
InChIKeyNDWDBJJUEAHSHF-UHFFFAOYSA-N
MW446.54 g/mol
LogP2.41
Rot. Bonds12

About 2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one

2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one (PubChem CID 54106076) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is 2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one.

Molecular Properties

Compound Name2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one
PubChem CID54106076
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one
SMILESCC(C)(O)C(C(=O)C(c1ccc(OCCO)cc1)C(C)(C)O)c1ccc(OCCO)cc1
InChIInChI=1S/C25H34O7/c1-24(2,29)21(17-5-9-19(10-6-17)31-15-13-26)23(28)22(25(3,4)30)18-7-11-20(12-8-18)32-16-14-27/h5-12,21-22,26-27,29-30H,13-16H2,1-4H3
InChIKeyNDWDBJJUEAHSHF-UHFFFAOYSA-N
XLogP2.41
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
CID 20544404
2-[4-[1-[4-(2-hydroxyethoxy)phenyl]propyl]phenoxy]ethanol;bis(2-methylprop-2-enoic acid)
CID 70570069
5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid
CID 59696091
CID 162335780
CID 162335780
1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one
CID 121317732
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 90092001
3-[4-(2-hydroxyethoxy)phenyl]pent-4-en-2-one
CID 70468095
2-[4-(1-aminopropan-2-yl)phenoxy]ethanol
CID 117285604
[4-(2-hydroxyethoxy)phenyl]-oxosulfanium
CID 175309194
2-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-ol
CID 117300551
2-[4-[3-[4-(2-hydroxyethoxy)phenyl]sulfanyl-2,2-dimethylpropyl]sulfanylphenoxy]ethanol
CID 167002570
(E,4R,5R)-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]-4-methoxypent-2-enamide
CID 23892787

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one?
The IUPAC name of 2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one (CID 54106076) is 2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one.
What is the SMILES notation for 2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one?
The canonical SMILES for 2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one is CC(C)(O)C(C(=O)C(c1ccc(OCCO)cc1)C(C)(C)O)c1ccc(OCCO)cc1.
What is the InChIKey of 2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one?
The InChIKey is NDWDBJJUEAHSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O7/c1-24(2,29)21(17-5-9-19(10-6-17)31-15-13-26)23(28)22(25(3,4)30)18-7-11-20(12-8-18)32-16-14-27/h5-12,21-22,26-27,29-30H,13-16H2,1-4H3.
What are the key properties of 2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one?
2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one has a molecular weight of 446.54 g/mol, XLogP of 2.41, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one is sourced from PubChem (CID 54106076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).