methyl 10-butan-2-yloctadecanoate

C23H46O2 — CID 132527304

IUPACmethyl 10-butan-2-yloctadecanoate
SMILESCCCCCCCCC(CCCCCCCCC(=O)OC)C(C)CC
InChIInChI=1S/C23H46O2/c1-5-7-8-9-12-15-18-22(21(3)6-2)19-16-13-10-11-14-17-20-23(24)25-4/h21-22H,5-20H2,1-4H3
InChIKeyTWFLKSUYYXVSOC-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.69
Rot. Bonds18

About methyl 10-butan-2-yloctadecanoate

methyl 10-butan-2-yloctadecanoate (PubChem CID 132527304) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is methyl 10-butan-2-yloctadecanoate.

Molecular Properties

Compound Namemethyl 10-butan-2-yloctadecanoate
PubChem CID132527304
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Namemethyl 10-butan-2-yloctadecanoate
SMILESCCCCCCCCC(CCCCCCCCC(=O)OC)C(C)CC
InChIInChI=1S/C23H46O2/c1-5-7-8-9-12-15-18-22(21(3)6-2)19-16-13-10-11-14-17-20-23(24)25-4/h21-22H,5-20H2,1-4H3
InChIKeyTWFLKSUYYXVSOC-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

methyl 17-methyltetracosanoate
CID 91697154
methyl 7-methyldodecanoate
CID 162457531
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
methyl 6-acetyldodecanoate
CID 101282225
methyl 7-acetyldodecanoate
CID 101282226
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (9R)-9-hydroxydocosanoate
CID 134814034

Frequently Asked Questions

What is the IUPAC name of methyl 10-butan-2-yloctadecanoate?
The IUPAC name of methyl 10-butan-2-yloctadecanoate (CID 132527304) is methyl 10-butan-2-yloctadecanoate.
What is the SMILES notation for methyl 10-butan-2-yloctadecanoate?
The canonical SMILES for methyl 10-butan-2-yloctadecanoate is CCCCCCCCC(CCCCCCCCC(=O)OC)C(C)CC.
What is the InChIKey of methyl 10-butan-2-yloctadecanoate?
The InChIKey is TWFLKSUYYXVSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-5-7-8-9-12-15-18-22(21(3)6-2)19-16-13-10-11-14-17-20-23(24)25-4/h21-22H,5-20H2,1-4H3.
What are the key properties of methyl 10-butan-2-yloctadecanoate?
methyl 10-butan-2-yloctadecanoate 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 methyl 10-butan-2-yloctadecanoate is sourced from PubChem (CID 132527304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).