dodecyl 2-(3-methylbutanoyloxy)hexadecanoate

C33H64O4 — CID 87965115

IUPACdodecyl 2-(3-methylbutanoyloxy)hexadecanoate
SMILESCCCCCCCCCCCCCCC(OC(=O)CC(C)C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C33H64O4/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-31(37-32(34)29-30(3)4)33(35)36-28-26-24-22-20-16-14-12-10-8-6-2/h30-31H,5-29H2,1-4H3
InChIKeyMFJIXSAGNWJHPU-UHFFFAOYSA-N
MW524.87 g/mol
LogP10.50
Rot. Bonds28

About dodecyl 2-(3-methylbutanoyloxy)hexadecanoate

dodecyl 2-(3-methylbutanoyloxy)hexadecanoate (PubChem CID 87965115) has the molecular formula C33H64O4 and a molecular weight of 524.87 g/mol. Its IUPAC name is dodecyl 2-(3-methylbutanoyloxy)hexadecanoate.

Molecular Properties

Compound Namedodecyl 2-(3-methylbutanoyloxy)hexadecanoate
PubChem CID87965115
Molecular FormulaC33H64O4
Molecular Weight524.87 g/mol
Exact Mass524.48
IUPAC Namedodecyl 2-(3-methylbutanoyloxy)hexadecanoate
SMILESCCCCCCCCCCCCCCC(OC(=O)CC(C)C)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C33H64O4/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-31(37-32(34)29-30(3)4)33(35)36-28-26-24-22-20-16-14-12-10-8-6-2/h30-31H,5-29H2,1-4H3
InChIKeyMFJIXSAGNWJHPU-UHFFFAOYSA-N
XLogP10.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 510.50
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

nonyl 3-methylbutanoate
CID 5463914
hexadecyl 2-acetyloxyhexadecanoate
CID 12071370
butyl 2-acetyloxyoctadecanoate
CID 87275943
2-methylpropyl 2-octadecanoyloxyoctadecanoate
CID 139602810
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
octadecyl 2-(2-hydroxyethoxy)icosanoate
CID 175005154
nonyl 2-phosphanyloxyhexanoate
CID 19783950
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
ethyl 2-butanoyloxyheptanoate
CID 134605685
octadecyl 2-phosphanyloxyhexanoate
CID 19783946
bis(7-methyloctyl) 2-undecylpropanedioate
CID 87652983

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-(3-methylbutanoyloxy)hexadecanoate?
The IUPAC name of dodecyl 2-(3-methylbutanoyloxy)hexadecanoate (CID 87965115) is dodecyl 2-(3-methylbutanoyloxy)hexadecanoate.
What is the SMILES notation for dodecyl 2-(3-methylbutanoyloxy)hexadecanoate?
The canonical SMILES for dodecyl 2-(3-methylbutanoyloxy)hexadecanoate is CCCCCCCCCCCCCCC(OC(=O)CC(C)C)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl 2-(3-methylbutanoyloxy)hexadecanoate?
The InChIKey is MFJIXSAGNWJHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O4/c1-5-7-9-11-13-15-17-18-19-21-23-25-27-31(37-32(34)29-30(3)4)33(35)36-28-26-24-22-20-16-14-12-10-8-6-2/h30-31H,5-29H2,1-4H3.
What are the key properties of dodecyl 2-(3-methylbutanoyloxy)hexadecanoate?
dodecyl 2-(3-methylbutanoyloxy)hexadecanoate has a molecular weight of 524.87 g/mol, XLogP of 10.50, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(3-methylbutanoyloxy)hexadecanoate is sourced from PubChem (CID 87965115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).