[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate

C18H36O3 — CID 142709765

IUPAC[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
SMILESCCCCCCCCCC[C@H](OC(C)=O)[C@H](O)CCCC
InChIInChI=1S/C18H36O3/c1-4-6-8-9-10-11-12-13-15-18(21-16(3)19)17(20)14-7-5-2/h17-18,20H,4-15H2,1-3H3/t17-,18+/m1/s1
InChIKeyZDQQEHPZGPSCKE-MSOLQXFVSA-N
MW300.48 g/mol
LogP5.00
Rot. Bonds14

About [(5R,6S)-5-hydroxyhexadecan-6-yl] acetate

[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate (PubChem CID 142709765) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is [(5R,6S)-5-hydroxyhexadecan-6-yl] acetate.

Molecular Properties

Compound Name[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
PubChem CID142709765
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
SMILESCCCCCCCCCC[C@H](OC(C)=O)[C@H](O)CCCC
InChIInChI=1S/C18H36O3/c1-4-6-8-9-10-11-12-13-15-18(21-16(3)19)17(20)14-7-5-2/h17-18,20H,4-15H2,1-3H3/t17-,18+/m1/s1
InChIKeyZDQQEHPZGPSCKE-MSOLQXFVSA-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

3-hydroxyhexadecan-4-yl acetate
CID 59845354
(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid
CID 98092713
(5-hydroxy-2-methylhenicosan-4-yl) acetate
CID 174261113
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
1,2-dihydroxyhenicos-12-en-3-yl acetate
CID 173087659
3-hydroxyoctan-2-yl acetate
CID 141290768
pentacosan-2-yl acetate
CID 173416941
1-hydroxytetradecyl acetate
CID 6365614
1-acetyloxytetradecyl acetate
CID 88785738
[25-(3,5-disulfooxyphenyl)-10-hydroxypentacosan-9-yl] acetate
CID 101283397
methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate
CID 162921149
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5-hydroxyhexadecan-6-yl] acetate?
The IUPAC name of [(5R,6S)-5-hydroxyhexadecan-6-yl] acetate (CID 142709765) is [(5R,6S)-5-hydroxyhexadecan-6-yl] acetate.
What is the SMILES notation for [(5R,6S)-5-hydroxyhexadecan-6-yl] acetate?
The canonical SMILES for [(5R,6S)-5-hydroxyhexadecan-6-yl] acetate is CCCCCCCCCC[C@H](OC(C)=O)[C@H](O)CCCC.
What is the InChIKey of [(5R,6S)-5-hydroxyhexadecan-6-yl] acetate?
The InChIKey is ZDQQEHPZGPSCKE-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H36O3/c1-4-6-8-9-10-11-12-13-15-18(21-16(3)19)17(20)14-7-5-2/h17-18,20H,4-15H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of [(5R,6S)-5-hydroxyhexadecan-6-yl] acetate?
[(5R,6S)-5-hydroxyhexadecan-6-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 [(5R,6S)-5-hydroxyhexadecan-6-yl] acetate is sourced from PubChem (CID 142709765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).