3-hydroxyhexadecan-4-yl acetate

C18H36O3 — CID 59845354

IUPAC3-hydroxyhexadecan-4-yl acetate
SMILESCCCCCCCCCCCCC(OC(C)=O)C(O)CC
InChIInChI=1S/C18H36O3/c1-4-6-7-8-9-10-11-12-13-14-15-18(17(20)5-2)21-16(3)19/h17-18,20H,4-15H2,1-3H3
InChIKeyJIVLPHGAMRZPCH-UHFFFAOYSA-N
MW300.48 g/mol
LogP5.00
Rot. Bonds14

About 3-hydroxyhexadecan-4-yl acetate

3-hydroxyhexadecan-4-yl acetate (PubChem CID 59845354) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is 3-hydroxyhexadecan-4-yl acetate.

Molecular Properties

Compound Name3-hydroxyhexadecan-4-yl acetate
PubChem CID59845354
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name3-hydroxyhexadecan-4-yl acetate
SMILESCCCCCCCCCCCCC(OC(C)=O)C(O)CC
InChIInChI=1S/C18H36O3/c1-4-6-7-8-9-10-11-12-13-14-15-18(17(20)5-2)21-16(3)19/h17-18,20H,4-15H2,1-3H3
InChIKeyJIVLPHGAMRZPCH-UHFFFAOYSA-N
XLogP5.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.48
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid
CID 98092713
1,2-dihydroxyhenicos-12-en-3-yl acetate
CID 173087659
(5-hydroxy-2-methylhenicosan-4-yl) acetate
CID 174261113
1-hydroxytetradecyl acetate
CID 6365614
1-acetyloxytetradecyl acetate
CID 88785738
[(3S)-nonan-3-yl] acetate
CID 76967958
methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate
CID 162921149
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate
CID 162879731
3-hydroxyoctan-2-yl acetate
CID 141290768
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyhexadecan-4-yl acetate?
The IUPAC name of 3-hydroxyhexadecan-4-yl acetate (CID 59845354) is 3-hydroxyhexadecan-4-yl acetate.
What is the SMILES notation for 3-hydroxyhexadecan-4-yl acetate?
The canonical SMILES for 3-hydroxyhexadecan-4-yl acetate is CCCCCCCCCCCCC(OC(C)=O)C(O)CC.
What is the InChIKey of 3-hydroxyhexadecan-4-yl acetate?
The InChIKey is JIVLPHGAMRZPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-4-6-7-8-9-10-11-12-13-14-15-18(17(20)5-2)21-16(3)19/h17-18,20H,4-15H2,1-3H3.
What are the key properties of 3-hydroxyhexadecan-4-yl acetate?
3-hydroxyhexadecan-4-yl acetate has a molecular weight of 300.48 g/mol, XLogP of 5.00, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyhexadecan-4-yl acetate is sourced from PubChem (CID 59845354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).