7-methyloctanoyl 16-methylheptadecanoate

C27H52O3 — CID 140995309

IUPAC7-methyloctanoyl 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC(=O)CCCCCC(C)C
InChIInChI=1S/C27H52O3/c1-24(2)20-16-13-11-9-7-5-6-8-10-12-14-18-22-26(28)30-27(29)23-19-15-17-21-25(3)4/h24-25H,5-23H2,1-4H3
InChIKeyYHKTXTIUYOYECS-UHFFFAOYSA-N
MW424.71 g/mol
LogP8.78
Rot. Bonds21

About 7-methyloctanoyl 16-methylheptadecanoate

7-methyloctanoyl 16-methylheptadecanoate (PubChem CID 140995309) has the molecular formula C27H52O3 and a molecular weight of 424.71 g/mol. Its IUPAC name is 7-methyloctanoyl 16-methylheptadecanoate.

Molecular Properties

Compound Name7-methyloctanoyl 16-methylheptadecanoate
PubChem CID140995309
Molecular FormulaC27H52O3
Molecular Weight424.71 g/mol
Exact Mass424.39
IUPAC Name7-methyloctanoyl 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC(=O)CCCCCC(C)C
InChIInChI=1S/C27H52O3/c1-24(2)20-16-13-11-9-7-5-6-8-10-12-14-18-22-26(28)30-27(29)23-19-15-17-21-25(3)4/h24-25H,5-23H2,1-4H3
InChIKeyYHKTXTIUYOYECS-UHFFFAOYSA-N
XLogP8.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 58.78
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

dodecanoyl 16-methylheptadecanoate
CID 141056347
7-methyloctanoyl 6-methyloctanoate
CID 175540560
[2-(methylamino)acetyl] 13-methyltetradecanoate
CID 141099041
sodium 4-(6-methylheptanoyloxy)-4-oxobutanoate
CID 175289893
methyl 21-methyldocosanoate
CID 14178788
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
tris(7-methyloctanoyloxy)stannyl 7-methyloctanoate
CID 140560305
14-methylpentadecyl 9-methyldecanoate
CID 139914480
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(7-methyloctanoyloxy)lead
CID 140563375

Frequently Asked Questions

What is the IUPAC name of 7-methyloctanoyl 16-methylheptadecanoate?
The IUPAC name of 7-methyloctanoyl 16-methylheptadecanoate (CID 140995309) is 7-methyloctanoyl 16-methylheptadecanoate.
What is the SMILES notation for 7-methyloctanoyl 16-methylheptadecanoate?
The canonical SMILES for 7-methyloctanoyl 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OC(=O)CCCCCC(C)C.
What is the InChIKey of 7-methyloctanoyl 16-methylheptadecanoate?
The InChIKey is YHKTXTIUYOYECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O3/c1-24(2)20-16-13-11-9-7-5-6-8-10-12-14-18-22-26(28)30-27(29)23-19-15-17-21-25(3)4/h24-25H,5-23H2,1-4H3.
What are the key properties of 7-methyloctanoyl 16-methylheptadecanoate?
7-methyloctanoyl 16-methylheptadecanoate has a molecular weight of 424.71 g/mol, XLogP of 8.78, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctanoyl 16-methylheptadecanoate is sourced from PubChem (CID 140995309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).