methyl 4-pentylnonanoate

C15H30O2 — CID 177137762

IUPACmethyl 4-pentylnonanoate
SMILESCCCCCC(CCCCC)CCC(=O)OC
InChIInChI=1S/C15H30O2/c1-4-6-8-10-14(11-9-7-5-2)12-13-15(16)17-3/h14H,4-13H2,1-3H3
InChIKeyITKGPTQYEYUNMB-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.72
Rot. Bonds11

About methyl 4-pentylnonanoate

methyl 4-pentylnonanoate (PubChem CID 177137762) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is methyl 4-pentylnonanoate.

Molecular Properties

Compound Namemethyl 4-pentylnonanoate
PubChem CID177137762
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Namemethyl 4-pentylnonanoate
SMILESCCCCCC(CCCCC)CCC(=O)OC
InChIInChI=1S/C15H30O2/c1-4-6-8-10-14(11-9-7-5-2)12-13-15(16)17-3/h14H,4-13H2,1-3H3
InChIKeyITKGPTQYEYUNMB-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.72
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 18-propylhenicosanoate
CID 546011
methyl 4-hydroxyoctadecanoate
CID 559005
azane;methyl 4-methylhexadecanoate
CID 174610409
methyl 9,11-bis(hydroxymethyl)octadecanoate
CID 58131062
methyl 4,5-dibutylnonanoate
CID 166001971
methyl (13R)-13-methoxynonadecanoate
CID 163048020
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 17-methyltetracosanoate
CID 91697154
methyl (9R)-9-hydroxydocosanoate
CID 134814034

Frequently Asked Questions

What is the IUPAC name of methyl 4-pentylnonanoate?
The IUPAC name of methyl 4-pentylnonanoate (CID 177137762) is methyl 4-pentylnonanoate.
What is the SMILES notation for methyl 4-pentylnonanoate?
The canonical SMILES for methyl 4-pentylnonanoate is CCCCCC(CCCCC)CCC(=O)OC.
What is the InChIKey of methyl 4-pentylnonanoate?
The InChIKey is ITKGPTQYEYUNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-4-6-8-10-14(11-9-7-5-2)12-13-15(16)17-3/h14H,4-13H2,1-3H3.
What are the key properties of methyl 4-pentylnonanoate?
methyl 4-pentylnonanoate has a molecular weight of 242.40 g/mol, XLogP of 4.72, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-pentylnonanoate is sourced from PubChem (CID 177137762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).