(5-hydroxy-2-methylhenicosan-4-yl) acetate

C24H48O3 — CID 174261113

IUPAC(5-hydroxy-2-methylhenicosan-4-yl) acetate
SMILESCCCCCCCCCCCCCCCCC(O)C(CC(C)C)OC(C)=O
InChIInChI=1S/C24H48O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24(20-21(2)3)27-22(4)25/h21,23-24,26H,5-20H2,1-4H3
InChIKeyCJTOEIRICMUYJO-UHFFFAOYSA-N
MW384.65 g/mol
LogP7.20
Rot. Bonds19

About (5-hydroxy-2-methylhenicosan-4-yl) acetate

(5-hydroxy-2-methylhenicosan-4-yl) acetate (PubChem CID 174261113) has the molecular formula C24H48O3 and a molecular weight of 384.65 g/mol. Its IUPAC name is (5-hydroxy-2-methylhenicosan-4-yl) acetate.

Molecular Properties

Compound Name(5-hydroxy-2-methylhenicosan-4-yl) acetate
PubChem CID174261113
Molecular FormulaC24H48O3
Molecular Weight384.65 g/mol
Exact Mass384.36
IUPAC Name(5-hydroxy-2-methylhenicosan-4-yl) acetate
SMILESCCCCCCCCCCCCCCCCC(O)C(CC(C)C)OC(C)=O
InChIInChI=1S/C24H48O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24(20-21(2)3)27-22(4)25/h21,23-24,26H,5-20H2,1-4H3
InChIKeyCJTOEIRICMUYJO-UHFFFAOYSA-N
XLogP7.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 57.20
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
3-hydroxyhexadecan-4-yl acetate
CID 59845354
3-hydroxyoctan-2-yl acetate
CID 141290768
pentacosan-2-yl acetate
CID 173416941
(5-hydroxy-2,7-dimethyloctan-4-yl) acetate
CID 141029389
1-hydroxytetradecyl acetate
CID 6365614
1-acetyloxytetradecyl acetate
CID 88785738
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
1,2-dihydroxyhenicos-12-en-3-yl acetate
CID 173087659
acetic acid;pentadecane-2,3-diol
CID 175167474
4-hydroxy-3-methyldecan-2-one
CID 14120382

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-methylhenicosan-4-yl) acetate?
The IUPAC name of (5-hydroxy-2-methylhenicosan-4-yl) acetate (CID 174261113) is (5-hydroxy-2-methylhenicosan-4-yl) acetate.
What is the SMILES notation for (5-hydroxy-2-methylhenicosan-4-yl) acetate?
The canonical SMILES for (5-hydroxy-2-methylhenicosan-4-yl) acetate is CCCCCCCCCCCCCCCCC(O)C(CC(C)C)OC(C)=O.
What is the InChIKey of (5-hydroxy-2-methylhenicosan-4-yl) acetate?
The InChIKey is CJTOEIRICMUYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24(20-21(2)3)27-22(4)25/h21,23-24,26H,5-20H2,1-4H3.
What are the key properties of (5-hydroxy-2-methylhenicosan-4-yl) acetate?
(5-hydroxy-2-methylhenicosan-4-yl) acetate has a molecular weight of 384.65 g/mol, XLogP of 7.20, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-methylhenicosan-4-yl) acetate is sourced from PubChem (CID 174261113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).