butyl 2-acetyloxyoctadecanoate

C24H46O4 — CID 87275943

IUPACbutyl 2-acetyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(OC(C)=O)C(=O)OCCCC
InChIInChI=1S/C24H46O4/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28-22(3)25)24(26)27-21-7-5-2/h23H,4-21H2,1-3H3
InChIKeyYSHNGANTCDRWRK-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.13
Rot. Bonds20

About butyl 2-acetyloxyoctadecanoate

butyl 2-acetyloxyoctadecanoate (PubChem CID 87275943) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is butyl 2-acetyloxyoctadecanoate.

Molecular Properties

Compound Namebutyl 2-acetyloxyoctadecanoate
PubChem CID87275943
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Namebutyl 2-acetyloxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(OC(C)=O)C(=O)OCCCC
InChIInChI=1S/C24H46O4/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28-22(3)25)24(26)27-21-7-5-2/h23H,4-21H2,1-3H3
InChIKeyYSHNGANTCDRWRK-UHFFFAOYSA-N
XLogP7.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 2-acetyloxyhexadecanoate
CID 12071370
butyl 2-acetyloxypentanoate
CID 141161504
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
[(3S)-2-oxooctan-3-yl] acetate
CID 134963991
dodecyl 2-(3-methylbutanoyloxy)hexadecanoate
CID 87965115
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
1-acetyloxytetradecyl acetate
CID 88785738
octadecyl 2-(2-hydroxyethoxy)icosanoate
CID 175005154
butyl 2-methyloctanoate
CID 54180722
butyl 2-butyldocosanoate
CID 175080024
nonyl 2-phosphanyloxyhexanoate
CID 19783950

Frequently Asked Questions

What is the IUPAC name of butyl 2-acetyloxyoctadecanoate?
The IUPAC name of butyl 2-acetyloxyoctadecanoate (CID 87275943) is butyl 2-acetyloxyoctadecanoate.
What is the SMILES notation for butyl 2-acetyloxyoctadecanoate?
The canonical SMILES for butyl 2-acetyloxyoctadecanoate is CCCCCCCCCCCCCCCCC(OC(C)=O)C(=O)OCCCC.
What is the InChIKey of butyl 2-acetyloxyoctadecanoate?
The InChIKey is YSHNGANTCDRWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23(28-22(3)25)24(26)27-21-7-5-2/h23H,4-21H2,1-3H3.
What are the key properties of butyl 2-acetyloxyoctadecanoate?
butyl 2-acetyloxyoctadecanoate has a molecular weight of 398.63 g/mol, XLogP of 7.13, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-acetyloxyoctadecanoate is sourced from PubChem (CID 87275943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).