methyl 18-propylhenicosanoate

C25H50O2 — CID 546011

IUPACmethyl 18-propylhenicosanoate
SMILESCCCC(CCC)CCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C25H50O2/c1-4-20-24(21-5-2)22-18-16-14-12-10-8-6-7-9-11-13-15-17-19-23-25(26)27-3/h24H,4-23H2,1-3H3
InChIKeyWCDUAQWLHOPHSG-UHFFFAOYSA-N
MW382.67 g/mol
LogP8.62
Rot. Bonds21

About methyl 18-propylhenicosanoate

methyl 18-propylhenicosanoate (PubChem CID 546011) has the molecular formula C25H50O2 and a molecular weight of 382.67 g/mol. Its IUPAC name is methyl 18-propylhenicosanoate.

Molecular Properties

Compound Namemethyl 18-propylhenicosanoate
PubChem CID546011
Molecular FormulaC25H50O2
Molecular Weight382.67 g/mol
Exact Mass382.38
IUPAC Namemethyl 18-propylhenicosanoate
SMILESCCCC(CCC)CCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C25H50O2/c1-4-20-24(21-5-2)22-18-16-14-12-10-8-6-7-9-11-13-15-17-19-23-25(26)27-3/h24H,4-23H2,1-3H3
InChIKeyWCDUAQWLHOPHSG-UHFFFAOYSA-N
XLogP8.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 58.62
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

dimethyl 4-nonylheptanedioate
CID 168749478
methyl 4-pentylnonanoate
CID 177137762
methyl 9,11-bis(hydroxymethyl)octadecanoate
CID 58131062
methyl 11,11-difluoroundecanoate
CID 121008047
dimethyl 2,6-dipropyldecanedioate
CID 90334205
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl 17-methyltetracosanoate
CID 91697154
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl (6S)-6-ethyl-8-hydroxyoctanoate
CID 118889774
methyl (13R)-13-methoxynonadecanoate
CID 163048020
methyl (9R)-9-hydroxydocosanoate
CID 134814034

Frequently Asked Questions

What is the IUPAC name of methyl 18-propylhenicosanoate?
The IUPAC name of methyl 18-propylhenicosanoate (CID 546011) is methyl 18-propylhenicosanoate.
What is the SMILES notation for methyl 18-propylhenicosanoate?
The canonical SMILES for methyl 18-propylhenicosanoate is CCCC(CCC)CCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 18-propylhenicosanoate?
The InChIKey is WCDUAQWLHOPHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2/c1-4-20-24(21-5-2)22-18-16-14-12-10-8-6-7-9-11-13-15-17-19-23-25(26)27-3/h24H,4-23H2,1-3H3.
What are the key properties of methyl 18-propylhenicosanoate?
methyl 18-propylhenicosanoate has a molecular weight of 382.67 g/mol, XLogP of 8.62, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 18-propylhenicosanoate is sourced from PubChem (CID 546011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).