3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid

C18H34O7 — CID 163015444

IUPAC3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid
SMILESCC(=O)OC(CCCCCC(O)C(O)CCCCCCO)CC(=O)O
InChIInChI=1S/C18H34O7/c1-14(20)25-15(13-18(23)24)9-5-4-7-11-17(22)16(21)10-6-2-3-8-12-19/h15-17,19,21-22H,2-13H2,1H3,(H,23,24)
InChIKeyBCSLIHBDUIHHTK-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.01
Rot. Bonds16

About 3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid

3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid (PubChem CID 163015444) has the molecular formula C18H34O7 and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid.

Molecular Properties

Compound Name3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid
PubChem CID163015444
Molecular FormulaC18H34O7
Molecular Weight362.46 g/mol
Exact Mass362.23
IUPAC Name3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid
SMILESCC(=O)OC(CCCCCC(O)C(O)CCCCCCO)CC(=O)O
InChIInChI=1S/C18H34O7/c1-14(20)25-15(13-18(23)24)9-5-4-7-11-17(22)16(21)10-6-2-3-8-12-19/h15-17,19,21-22H,2-13H2,1H3,(H,23,24)
InChIKeyBCSLIHBDUIHHTK-UHFFFAOYSA-N
XLogP2.01
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-acetyloxynonanoic acid
CID 54016264
8-hydroxyoctan-3-yl acetate
CID 101015615
16-hydroxyhexadecan-8-yl acetate
CID 175427631
(3R,5R)-3,5-diacetyloxyhexacosanoic acid
CID 102203179
(9-hydroxy-1-phenylnonan-3-yl) acetate
CID 10850236
(2-acetyloxy-6-hydroxyhexyl) acetate
CID 12014749
(9R,10R)-9,10,16-trihydroxyhexadecanoic acid
CID 7060884
(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
CID 7269318
3-acetyloxy-14-phenylmethoxyoctadecanoic acid
CID 101301031
3-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300759
3-acetyloxypentanoic acid
CID 22152680
(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid
CID 10629760

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid?
The IUPAC name of 3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid (CID 163015444) is 3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid.
What is the SMILES notation for 3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid?
The canonical SMILES for 3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid is CC(=O)OC(CCCCCC(O)C(O)CCCCCCO)CC(=O)O.
What is the InChIKey of 3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid?
The InChIKey is BCSLIHBDUIHHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O7/c1-14(20)25-15(13-18(23)24)9-5-4-7-11-17(22)16(21)10-6-2-3-8-12-19/h15-17,19,21-22H,2-13H2,1H3,(H,23,24).
What are the key properties of 3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid?
3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid has a molecular weight of 362.46 g/mol, XLogP of 2.01, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid is sourced from PubChem (CID 163015444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).