hexadecyl 2-acetyloxyhexadecanoate

C34H66O4 — CID 12071370

IUPAChexadecyl 2-acetyloxyhexadecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C34H66O4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-37-34(36)33(38-32(3)35)30-28-26-24-22-20-17-15-13-11-9-7-5-2/h33H,4-31H2,1-3H3
InChIKeyYXAXEBYNLJWCCF-UHFFFAOYSA-N
MW538.90 g/mol
LogP11.03
Rot. Bonds30

About hexadecyl 2-acetyloxyhexadecanoate

hexadecyl 2-acetyloxyhexadecanoate (PubChem CID 12071370) has the molecular formula C34H66O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is hexadecyl 2-acetyloxyhexadecanoate.

Molecular Properties

Compound Namehexadecyl 2-acetyloxyhexadecanoate
PubChem CID12071370
Molecular FormulaC34H66O4
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Namehexadecyl 2-acetyloxyhexadecanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C34H66O4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-37-34(36)33(38-32(3)35)30-28-26-24-22-20-17-15-13-11-9-7-5-2/h33H,4-31H2,1-3H3
InChIKeyYXAXEBYNLJWCCF-UHFFFAOYSA-N
XLogP11.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 511.03
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

butyl 2-acetyloxyoctadecanoate
CID 87275943
butyl 2-acetyloxypentanoate
CID 141161504
dodecyl 2-(3-methylbutanoyloxy)hexadecanoate
CID 87965115
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
[(3S)-2-oxooctan-3-yl] acetate
CID 134963991
octadecyl 2-(2-hydroxyethoxy)icosanoate
CID 175005154
octadecyl 2-phosphanyloxyhexanoate
CID 19783946
nonyl 2-phosphanyloxyhexanoate
CID 19783950
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-acetyloxyhexadecanoate?
The IUPAC name of hexadecyl 2-acetyloxyhexadecanoate (CID 12071370) is hexadecyl 2-acetyloxyhexadecanoate.
What is the SMILES notation for hexadecyl 2-acetyloxyhexadecanoate?
The canonical SMILES for hexadecyl 2-acetyloxyhexadecanoate is CCCCCCCCCCCCCCCCOC(=O)C(CCCCCCCCCCCCCC)OC(C)=O.
What is the InChIKey of hexadecyl 2-acetyloxyhexadecanoate?
The InChIKey is YXAXEBYNLJWCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-37-34(36)33(38-32(3)35)30-28-26-24-22-20-17-15-13-11-9-7-5-2/h33H,4-31H2,1-3H3.
What are the key properties of hexadecyl 2-acetyloxyhexadecanoate?
hexadecyl 2-acetyloxyhexadecanoate has a molecular weight of 538.90 g/mol, XLogP of 11.03, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-acetyloxyhexadecanoate is sourced from PubChem (CID 12071370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).