15-methylhexadecyl 4-methylpentanoate

C23H46O2 — CID 175048377

IUPAC15-methylhexadecyl 4-methylpentanoate
SMILESCC(C)CCCCCCCCCCCCCCOC(=O)CCC(C)C
InChIInChI=1S/C23H46O2/c1-21(2)17-15-13-11-9-7-5-6-8-10-12-14-16-20-25-23(24)19-18-22(3)4/h21-22H,5-20H2,1-4H3
InChIKeyLENUTQXVRRGWBP-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.69
Rot. Bonds18

About 15-methylhexadecyl 4-methylpentanoate

15-methylhexadecyl 4-methylpentanoate (PubChem CID 175048377) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is 15-methylhexadecyl 4-methylpentanoate.

Molecular Properties

Compound Name15-methylhexadecyl 4-methylpentanoate
PubChem CID175048377
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Name15-methylhexadecyl 4-methylpentanoate
SMILESCC(C)CCCCCCCCCCCCCCOC(=O)CCC(C)C
InChIInChI=1S/C23H46O2/c1-21(2)17-15-13-11-9-7-5-6-8-10-12-14-16-20-25-23(24)19-18-22(3)4/h21-22H,5-20H2,1-4H3
InChIKeyLENUTQXVRRGWBP-UHFFFAOYSA-N
XLogP7.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

12-methyltridecyl 4-methylpentanoate
CID 175056359
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
10-methylundecyl 9-methyldecanoate
CID 139914472
12-methyltridecyl 11-methyldodecanoate
CID 118937186
bis(7-methyloctyl) decanedioate
CID 14029531

Frequently Asked Questions

What is the IUPAC name of 15-methylhexadecyl 4-methylpentanoate?
The IUPAC name of 15-methylhexadecyl 4-methylpentanoate (CID 175048377) is 15-methylhexadecyl 4-methylpentanoate.
What is the SMILES notation for 15-methylhexadecyl 4-methylpentanoate?
The canonical SMILES for 15-methylhexadecyl 4-methylpentanoate is CC(C)CCCCCCCCCCCCCCOC(=O)CCC(C)C.
What is the InChIKey of 15-methylhexadecyl 4-methylpentanoate?
The InChIKey is LENUTQXVRRGWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-21(2)17-15-13-11-9-7-5-6-8-10-12-14-16-20-25-23(24)19-18-22(3)4/h21-22H,5-20H2,1-4H3.
What are the key properties of 15-methylhexadecyl 4-methylpentanoate?
15-methylhexadecyl 4-methylpentanoate has a molecular weight of 354.62 g/mol, XLogP of 7.69, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methylhexadecyl 4-methylpentanoate is sourced from PubChem (CID 175048377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).