10-[[3-[5-(hydroxymethyl)-2,3-dimethoxyphenyl]-4,5-dimethoxyphenyl]methoxy]-10-oxodecanoic acid

C28H38O9 — CID 130416701

IUPAC10-[[3-[5-(hydroxymethyl)-2,3-dimethoxyphenyl]-4,5-dimethoxyphenyl]methoxy]-10-oxodecanoic acid
SMILESCOc1cc(CO)cc(-c2cc(COC(=O)CCCCCCCCC(=O)O)cc(OC)c2OC)c1OC
InChIInChI=1S/C28H38O9/c1-33-23-15-19(17-29)13-21(27(23)35-3)22-14-20(16-24(34-2)28(22)36-4)18-37-26(32)12-10-8-6-5-7-9-11-25(30)31/h13-16,29H,5-12,17-18H2,1-4H3,(H,30,31)
InChIKeySKVVWUNOZYHZEO-UHFFFAOYSA-N
MW518.60 g/mol
LogP5.13
Rot. Bonds17

About 10-[[3-[5-(hydroxymethyl)-2,3-dimethoxyphenyl]-4,5-dimethoxyphenyl]methoxy]-10-oxodecanoic acid

10-[[3-[5-(hydroxymethyl)-2,3-dimethoxyphenyl]-4,5-dimethoxyphenyl]methoxy]-10-oxodecanoic acid (PubChem CID 130416701) has the molecular formula C28H38O9 and a molecular weight of 518.60 g/mol. Its IUPAC name is 10-[[3-[5-(hydroxymethyl)-2,3-dimethoxyphenyl]-4,5-dimethoxyphenyl]methoxy]-10-oxodecanoic acid.

Molecular Properties

Compound Name10-[[3-[5-(hydroxymethyl)-2,3-dimethoxyphenyl]-4,5-dimethoxyphenyl]methoxy]-10-oxodecanoic acid
PubChem CID130416701
Molecular FormulaC28H38O9
Molecular Weight518.60 g/mol
Exact Mass518.25
IUPAC Name10-[[3-[5-(hydroxymethyl)-2,3-dimethoxyphenyl]-4,5-dimethoxyphenyl]methoxy]-10-oxodecanoic acid
SMILESCOc1cc(CO)cc(-c2cc(COC(=O)CCCCCCCCC(=O)O)cc(OC)c2OC)c1OC
InChIInChI=1S/C28H38O9/c1-33-23-15-19(17-29)13-21(27(23)35-3)22-14-20(16-24(34-2)28(22)36-4)18-37-26(32)12-10-8-6-5-7-9-11-25(30)31/h13-16,29H,5-12,17-18H2,1-4H3,(H,30,31)
InChIKeySKVVWUNOZYHZEO-UHFFFAOYSA-N
XLogP5.13
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-[[3-[5-(hydroxymethyl)-2,3-dimethoxyphenyl]-4,5-dimethoxyphenyl]methoxy]-10-oxodecanoic acid with MolForge

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Related Compounds

16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
CID 58079476
4-[[4-(3-carboxypropanoyloxymethyl)-2,5-dimethoxyphenyl]methoxy]-4-oxobutanoic acid
CID 14545006
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
(4-hydroxy-3-methoxyphenyl)methyl 10-methylundecanoate
CID 68603374
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
5-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]pentanoic acid
CID 19816113
4-(3,4,5-trimethoxyphenoxy)butanoic acid
CID 11219431
ethoxyethane;(4-hydroxy-3-methoxyphenyl)methyl nonanoate
CID 155414836

Frequently Asked Questions

What is the IUPAC name of 10-[[3-[5-(hydroxymethyl)-2,3-dimethoxyphenyl]-4,5-dimethoxyphenyl]methoxy]-10-oxodecanoic acid?
The IUPAC name of 10-[[3-[5-(hydroxymethyl)-2,3-dimethoxyphenyl]-4,5-dimethoxyphenyl]methoxy]-10-oxodecanoic acid (CID 130416701) is 10-[[3-[5-(hydroxymethyl)-2,3-dimethoxyphenyl]-4,5-dimethoxyphenyl]methoxy]-10-oxodecanoic acid.
What is the SMILES notation for 10-[[3-[5-(hydroxymethyl)-2,3-dimethoxyphenyl]-4,5-dimethoxyphenyl]methoxy]-10-oxodecanoic acid?
The canonical SMILES for 10-[[3-[5-(hydroxymethyl)-2,3-dimethoxyphenyl]-4,5-dimethoxyphenyl]methoxy]-10-oxodecanoic acid is COc1cc(CO)cc(-c2cc(COC(=O)CCCCCCCCC(=O)O)cc(OC)c2OC)c1OC.
What is the InChIKey of 10-[[3-[5-(hydroxymethyl)-2,3-dimethoxyphenyl]-4,5-dimethoxyphenyl]methoxy]-10-oxodecanoic acid?
The InChIKey is SKVVWUNOZYHZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O9/c1-33-23-15-19(17-29)13-21(27(23)35-3)22-14-20(16-24(34-2)28(22)36-4)18-37-26(32)12-10-8-6-5-7-9-11-25(30)31/h13-16,29H,5-12,17-18H2,1-4H3,(H,30,31).
What are the key properties of 10-[[3-[5-(hydroxymethyl)-2,3-dimethoxyphenyl]-4,5-dimethoxyphenyl]methoxy]-10-oxodecanoic acid?
10-[[3-[5-(hydroxymethyl)-2,3-dimethoxyphenyl]-4,5-dimethoxyphenyl]methoxy]-10-oxodecanoic acid has a molecular weight of 518.60 g/mol, XLogP of 5.13, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[3-[5-(hydroxymethyl)-2,3-dimethoxyphenyl]-4,5-dimethoxyphenyl]methoxy]-10-oxodecanoic acid is sourced from PubChem (CID 130416701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).