acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate

C28H48O9 — CID 71369465

IUPACacetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate
SMILESCC(=O)O.CC(=O)O.CCCCCCCCCCCCCC(Cc1cc(O)cc(OC)c1O)OC(C)=O
InChIInChI=1S/C24H40O5.2C2H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27;2*1-2(3)4/h16,18,22,26-27H,4-15,17H2,1-3H3;2*1H3,(H,3,4)
InChIKeyHRVKBYKEFIHYGB-UHFFFAOYSA-N
MW528.68 g/mol
LogP6.46
Rot. Bonds16

About acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate

acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate (PubChem CID 71369465) has the molecular formula C28H48O9 and a molecular weight of 528.68 g/mol. Its IUPAC name is acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate.

Molecular Properties

Compound Nameacetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate
PubChem CID71369465
Molecular FormulaC28H48O9
Molecular Weight528.68 g/mol
Exact Mass528.33
IUPAC Nameacetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate
SMILESCC(=O)O.CC(=O)O.CCCCCCCCCCCCCC(Cc1cc(O)cc(OC)c1O)OC(C)=O
InChIInChI=1S/C24H40O5.2C2H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27;2*1-2(3)4/h16,18,22,26-27H,4-15,17H2,1-3H3;2*1H3,(H,3,4)
InChIKeyHRVKBYKEFIHYGB-UHFFFAOYSA-N
XLogP6.46
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-formyl-3,6-dihydroxy-5-methoxyphenyl)tridecan-2-yl] acetate
CID 44606855
[(2R,8S)-8-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate
CID 163094478
[3-(2-acetyloxy-8-oxotridecyl)-5-methoxyphenyl] acetate
CID 71347989
[3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate
CID 162845507
[1-(3,5-dihydroxyphenyl)-7-hydroxy-8-oxotridecan-2-yl] acetate
CID 10667487
[(3S)-nonan-3-yl] acetate
CID 76967958
[1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate
CID 73074956
icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 141227838
(3R)-3-acetyloxynonanoic acid
CID 54016264
[(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate
CID 154496180
[1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate
CID 163097670
9-acetyloxyhexadecanoic acid
CID 134813994

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate?
The IUPAC name of acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate (CID 71369465) is acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate.
What is the SMILES notation for acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate?
The canonical SMILES for acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate is CC(=O)O.CC(=O)O.CCCCCCCCCCCCCC(Cc1cc(O)cc(OC)c1O)OC(C)=O.
What is the InChIKey of acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate?
The InChIKey is HRVKBYKEFIHYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5.2C2H4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27;2*1-2(3)4/h16,18,22,26-27H,4-15,17H2,1-3H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate?
acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate has a molecular weight of 528.68 g/mol, XLogP of 6.46, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(2,5-dihydroxy-3-methoxyphenyl)pentadecan-2-yl acetate is sourced from PubChem (CID 71369465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).