1,5-dihydroxy-1,5-bis[2-(2-hydroxyethoxy)phenyl]-2,4-dimethylpentan-3-one

C23H30O7 — CID 175584858

IUPAC1,5-dihydroxy-1,5-bis[2-(2-hydroxyethoxy)phenyl]-2,4-dimethylpentan-3-one
SMILESCC(C(=O)C(C)C(O)c1ccccc1OCCO)C(O)c1ccccc1OCCO
InChIInChI=1S/C23H30O7/c1-15(22(27)17-7-3-5-9-19(17)29-13-11-24)21(26)16(2)23(28)18-8-4-6-10-20(18)30-14-12-25/h3-10,15-16,22-25,27-28H,11-14H2,1-2H3
InChIKeyNFFJCEDPGZRBQB-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.04
Rot. Bonds12

About 1,5-dihydroxy-1,5-bis[2-(2-hydroxyethoxy)phenyl]-2,4-dimethylpentan-3-one

1,5-dihydroxy-1,5-bis[2-(2-hydroxyethoxy)phenyl]-2,4-dimethylpentan-3-one (PubChem CID 175584858) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is 1,5-dihydroxy-1,5-bis[2-(2-hydroxyethoxy)phenyl]-2,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1,5-dihydroxy-1,5-bis[2-(2-hydroxyethoxy)phenyl]-2,4-dimethylpentan-3-one
PubChem CID175584858
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name1,5-dihydroxy-1,5-bis[2-(2-hydroxyethoxy)phenyl]-2,4-dimethylpentan-3-one
SMILESCC(C(=O)C(C)C(O)c1ccccc1OCCO)C(O)c1ccccc1OCCO
InChIInChI=1S/C23H30O7/c1-15(22(27)17-7-3-5-9-19(17)29-13-11-24)21(26)16(2)23(28)18-8-4-6-10-20(18)30-14-12-25/h3-10,15-16,22-25,27-28H,11-14H2,1-2H3
InChIKeyNFFJCEDPGZRBQB-UHFFFAOYSA-N
XLogP2.04
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(1S)-1-[2-(2-hydroxyethoxy)phenyl]ethanol
CID 78931625
(1S)-1-[2-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethanol
CID 78931201
(1R)-1-[2-(2-hydroxyethoxy)phenyl]butane-1,4-diol
CID 23779044
5-[2-[(1R)-1-hydroxyethyl]phenoxy]pentan-1-ol
CID 63364920
2-(2-ethoxyphenyl)-2-(2-hydroxyethoxy)acetic acid
CID 83224823
2,2-dimethoxy-1-[2-(2-methoxyethoxy)phenyl]ethanol
CID 104658798
(E,6S,7S)-N,7-dihydroxy-7-[2-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enamide
CID 23920841
2-methoxy-1-(2-propoxyphenyl)propan-1-ol
CID 104659647
3-[2-[(1S)-1-aminoethyl]phenoxy]-N-methylpropanamide
CID 78936451
1-(2-propoxyphenyl)ethanol
CID 43503976
3-[2-(2-methoxyethoxy)phenyl]butan-2-ol
CID 104662429
2-ethoxy-1-(2-propoxyphenyl)propan-1-ol
CID 104659557

Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxy-1,5-bis[2-(2-hydroxyethoxy)phenyl]-2,4-dimethylpentan-3-one?
The IUPAC name of 1,5-dihydroxy-1,5-bis[2-(2-hydroxyethoxy)phenyl]-2,4-dimethylpentan-3-one (CID 175584858) is 1,5-dihydroxy-1,5-bis[2-(2-hydroxyethoxy)phenyl]-2,4-dimethylpentan-3-one.
What is the SMILES notation for 1,5-dihydroxy-1,5-bis[2-(2-hydroxyethoxy)phenyl]-2,4-dimethylpentan-3-one?
The canonical SMILES for 1,5-dihydroxy-1,5-bis[2-(2-hydroxyethoxy)phenyl]-2,4-dimethylpentan-3-one is CC(C(=O)C(C)C(O)c1ccccc1OCCO)C(O)c1ccccc1OCCO.
What is the InChIKey of 1,5-dihydroxy-1,5-bis[2-(2-hydroxyethoxy)phenyl]-2,4-dimethylpentan-3-one?
The InChIKey is NFFJCEDPGZRBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O7/c1-15(22(27)17-7-3-5-9-19(17)29-13-11-24)21(26)16(2)23(28)18-8-4-6-10-20(18)30-14-12-25/h3-10,15-16,22-25,27-28H,11-14H2,1-2H3.
What are the key properties of 1,5-dihydroxy-1,5-bis[2-(2-hydroxyethoxy)phenyl]-2,4-dimethylpentan-3-one?
1,5-dihydroxy-1,5-bis[2-(2-hydroxyethoxy)phenyl]-2,4-dimethylpentan-3-one has a molecular weight of 418.49 g/mol, XLogP of 2.04, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroxy-1,5-bis[2-(2-hydroxyethoxy)phenyl]-2,4-dimethylpentan-3-one is sourced from PubChem (CID 175584858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).