pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate

C22H34O5 — CID 67448541

IUPACpentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate
SMILESCCCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCCCCC
InChIInChI=1S/C22H34O5/c1-3-5-7-8-9-10-12-19(24)22-17(14-18(23)16-20(22)25)15-21(26)27-13-11-6-4-2/h14,16,23,25H,3-13,15H2,1-2H3
InChIKeyFCKDHZVFIMRCNM-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.31
Rot. Bonds14

About pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate

pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate (PubChem CID 67448541) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate.

Molecular Properties

Compound Namepentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate
PubChem CID67448541
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Namepentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate
SMILESCCCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCCCCC
InChIInChI=1S/C22H34O5/c1-3-5-7-8-9-10-12-19(24)22-17(14-18(23)16-20(22)25)15-21(26)27-13-11-6-4-2/h14,16,23,25H,3-13,15H2,1-2H3
InChIKeyFCKDHZVFIMRCNM-UHFFFAOYSA-N
XLogP5.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid
CID 10589878
2-(4-hydroxyphenyl)ethyl 2-[2-(8-acetyloxyoctanoyl)-3,5-dihydroxyphenyl]acetate
CID 146684340
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
ethyl 2-[3,5-dihydroxy-2-[(6R)-6-hydroxyoctanoyl]phenyl]acetate
CID 139121434
hexadecyl 2-(3,5-dihydroxyphenyl)acetate
CID 155147414
octyl 2-(2-hydroxyphenyl)acetate
CID 174380401
octyl 2,4-dihydroxy-6-methylbenzoate
CID 177440161
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
octadecyl 2-(3,4,5-trihydroxyphenyl)acetate
CID 155147439
hexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one
CID 145304643
octadecyl 2-(2,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87558990
tridecyl 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoate
CID 171777033

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate?
The IUPAC name of pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate (CID 67448541) is pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate.
What is the SMILES notation for pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate?
The canonical SMILES for pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate is CCCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCCCCC.
What is the InChIKey of pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate?
The InChIKey is FCKDHZVFIMRCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-3-5-7-8-9-10-12-19(24)22-17(14-18(23)16-20(22)25)15-21(26)27-13-11-6-4-2/h14,16,23,25H,3-13,15H2,1-2H3.
What are the key properties of pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate?
pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate has a molecular weight of 378.51 g/mol, XLogP of 5.31, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate is sourced from PubChem (CID 67448541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).