1-[4-[3,4-bis(hydroxymethyl)benzoyl]phenyl]heptan-1-one

C22H26O4 — CID 159323188

IUPAC1-[4-[3,4-bis(hydroxymethyl)benzoyl]phenyl]heptan-1-one
SMILESCCCCCCC(=O)c1ccc(C(=O)c2ccc(CO)c(CO)c2)cc1
InChIInChI=1S/C22H26O4/c1-2-3-4-5-6-21(25)16-7-9-17(10-8-16)22(26)18-11-12-19(14-23)20(13-18)15-24/h7-13,23-24H,2-6,14-15H2,1H3
InChIKeyOYIHQCUABHTZOF-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.06
Rot. Bonds10

About 1-[4-[3,4-bis(hydroxymethyl)benzoyl]phenyl]heptan-1-one

1-[4-[3,4-bis(hydroxymethyl)benzoyl]phenyl]heptan-1-one (PubChem CID 159323188) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[4-[3,4-bis(hydroxymethyl)benzoyl]phenyl]heptan-1-one.

Molecular Properties

Compound Name1-[4-[3,4-bis(hydroxymethyl)benzoyl]phenyl]heptan-1-one
PubChem CID159323188
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name1-[4-[3,4-bis(hydroxymethyl)benzoyl]phenyl]heptan-1-one
SMILESCCCCCCC(=O)c1ccc(C(=O)c2ccc(CO)c(CO)c2)cc1
InChIInChI=1S/C22H26O4/c1-2-3-4-5-6-21(25)16-7-9-17(10-8-16)22(26)18-11-12-19(14-23)20(13-18)15-24/h7-13,23-24H,2-6,14-15H2,1H3
InChIKeyOYIHQCUABHTZOF-UHFFFAOYSA-N
XLogP4.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-[4-(4-bromobenzoyl)phenyl]nonan-1-one
CID 158169375
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
1-(4-chlorophenyl)heptan-1-one
CID 12510889
1-phenylheptadecan-1-one
CID 577626
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,4-bis(hydroxymethyl)benzoyl]phenyl]heptan-1-one?
The IUPAC name of 1-[4-[3,4-bis(hydroxymethyl)benzoyl]phenyl]heptan-1-one (CID 159323188) is 1-[4-[3,4-bis(hydroxymethyl)benzoyl]phenyl]heptan-1-one.
What is the SMILES notation for 1-[4-[3,4-bis(hydroxymethyl)benzoyl]phenyl]heptan-1-one?
The canonical SMILES for 1-[4-[3,4-bis(hydroxymethyl)benzoyl]phenyl]heptan-1-one is CCCCCCC(=O)c1ccc(C(=O)c2ccc(CO)c(CO)c2)cc1.
What is the InChIKey of 1-[4-[3,4-bis(hydroxymethyl)benzoyl]phenyl]heptan-1-one?
The InChIKey is OYIHQCUABHTZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-2-3-4-5-6-21(25)16-7-9-17(10-8-16)22(26)18-11-12-19(14-23)20(13-18)15-24/h7-13,23-24H,2-6,14-15H2,1H3.
What are the key properties of 1-[4-[3,4-bis(hydroxymethyl)benzoyl]phenyl]heptan-1-one?
1-[4-[3,4-bis(hydroxymethyl)benzoyl]phenyl]heptan-1-one has a molecular weight of 354.45 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,4-bis(hydroxymethyl)benzoyl]phenyl]heptan-1-one is sourced from PubChem (CID 159323188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).