1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione

C29H40O4 — CID 563769

IUPAC1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione
SMILESCCCCCCCCCCCCCC(=O)CC(=O)c1c(O)cccc1OCc1ccccc1
InChIInChI=1S/C29H40O4/c1-2-3-4-5-6-7-8-9-10-11-15-19-25(30)22-27(32)29-26(31)20-16-21-28(29)33-23-24-17-13-12-14-18-24/h12-14,16-18,20-21,31H,2-11,15,19,22-23H2,1H3
InChIKeyHJCZNPIPKYVNAV-UHFFFAOYSA-N
MW452.64 g/mol
LogP7.81
Rot. Bonds18

About 1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione

1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione (PubChem CID 563769) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione.

Molecular Properties

Compound Name1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione
PubChem CID563769
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione
SMILESCCCCCCCCCCCCCC(=O)CC(=O)c1c(O)cccc1OCc1ccccc1
InChIInChI=1S/C29H40O4/c1-2-3-4-5-6-7-8-9-10-11-15-19-25(30)22-27(32)29-26(31)20-16-21-28(29)33-23-24-17-13-12-14-18-24/h12-14,16-18,20-21,31H,2-11,15,19,22-23H2,1H3
InChIKeyHJCZNPIPKYVNAV-UHFFFAOYSA-N
XLogP7.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid
CID 141184822
11-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)undecan-1-one
CID 166545050
1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one
CID 14873626
1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093
N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]hexadecanamide
CID 51060625
1-phenylheptadecan-2-one
CID 12920609
benzyl heptadecanoate
CID 522569
phenylmethoxycarbonylamino 3-oxooctanoate
CID 140525647
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
N-[(E)-heptan-2-ylideneamino]-2-phenylmethoxybenzamide
CID 54784658
3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid
CID 70435741
2-butoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4941310

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione?
The IUPAC name of 1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione (CID 563769) is 1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione.
What is the SMILES notation for 1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione?
The canonical SMILES for 1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione is CCCCCCCCCCCCCC(=O)CC(=O)c1c(O)cccc1OCc1ccccc1.
What is the InChIKey of 1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione?
The InChIKey is HJCZNPIPKYVNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-2-3-4-5-6-7-8-9-10-11-15-19-25(30)22-27(32)29-26(31)20-16-21-28(29)33-23-24-17-13-12-14-18-24/h12-14,16-18,20-21,31H,2-11,15,19,22-23H2,1H3.
What are the key properties of 1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione?
1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione has a molecular weight of 452.64 g/mol, XLogP of 7.81, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-6-phenylmethoxyphenyl)hexadecane-1,3-dione is sourced from PubChem (CID 563769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).