3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate

C28H54O3 — CID 175237310

IUPAC3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate
SMILESCC(C)CCCCCCCC(C)CC(=O)OC(=O)CC(C)CCCCCCCC(C)C
InChIInChI=1S/C28H54O3/c1-23(2)17-13-9-7-11-15-19-25(5)21-27(29)31-28(30)22-26(6)20-16-12-8-10-14-18-24(3)4/h23-26H,7-22H2,1-6H3
InChIKeyFXAVSFBFHLHDMQ-UHFFFAOYSA-N
MW438.74 g/mol
LogP8.88
Rot. Bonds20

About 3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate

3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate (PubChem CID 175237310) has the molecular formula C28H54O3 and a molecular weight of 438.74 g/mol. Its IUPAC name is 3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate.

Molecular Properties

Compound Name3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate
PubChem CID175237310
Molecular FormulaC28H54O3
Molecular Weight438.74 g/mol
Exact Mass438.41
IUPAC Name3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate
SMILESCC(C)CCCCCCCC(C)CC(=O)OC(=O)CC(C)CCCCCCCC(C)C
InChIInChI=1S/C28H54O3/c1-23(2)17-13-9-7-11-15-19-25(5)21-27(29)31-28(30)22-26(6)20-16-12-8-10-14-18-24(3)4/h23-26H,7-22H2,1-6H3
InChIKeyFXAVSFBFHLHDMQ-UHFFFAOYSA-N
XLogP8.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
bis(6-methylheptyl) 3-methyltridecanedioate
CID 87116761
bis(6-methylheptyl) 3-methylhexadecanedioate
CID 87116782
7-methyloctanoyl 6-methyloctanoate
CID 175540560
2-hydroxypropyl 3,7,11,15-tetramethylhexadecanoate
CID 166695343
[(2S)-3-hydroxy-2-methylpropyl] 3,7-dimethyloctanoate
CID 10377179
methyl 3-methylnonadecanoate
CID 71374081
dodecanoyl 16-methylheptadecanoate
CID 141056347
methyl 4,11-dimethyldodecanoate
CID 139586473
methyl (4S)-4,13-dimethyltetradecanoate
CID 169491618
dimethyl 3-methylnonadecanedioate
CID 89439795
methyl (5R)-5,9-dimethyl-3-oxodecanoate
CID 14369249

Frequently Asked Questions

What is the IUPAC name of 3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate?
The IUPAC name of 3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate (CID 175237310) is 3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate.
What is the SMILES notation for 3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate?
The canonical SMILES for 3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate is CC(C)CCCCCCCC(C)CC(=O)OC(=O)CC(C)CCCCCCCC(C)C.
What is the InChIKey of 3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate?
The InChIKey is FXAVSFBFHLHDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O3/c1-23(2)17-13-9-7-11-15-19-25(5)21-27(29)31-28(30)22-26(6)20-16-12-8-10-14-18-24(3)4/h23-26H,7-22H2,1-6H3.
What are the key properties of 3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate?
3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate has a molecular weight of 438.74 g/mol, XLogP of 8.88, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dimethyldodecanoyl 3,11-dimethyldodecanoate is sourced from PubChem (CID 175237310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).