methyl heptadecanoate

C18H36O2 — CID 15609

IUPACmethyl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3
InChIKeyHUEBIMLTDXKIPR-UHFFFAOYSA-N
MW284.48 g/mol
LogP6.03
Rot. Bonds15

About methyl heptadecanoate

methyl heptadecanoate (PubChem CID 15609) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is methyl heptadecanoate.

Molecular Properties

Compound Namemethyl heptadecanoate
PubChem CID15609
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Namemethyl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3
InChIKeyHUEBIMLTDXKIPR-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 56.03
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 tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
potassium;hydride;methyl octadecanoate
CID 175153010
ethane;methyl hexanoate
CID 159004993
methyl 6-oxoicosanoate
CID 57100590
methyl 8-oxotridecanoate
CID 14454473
methyl 7-oxoicosanoate
CID 86186885

Frequently Asked Questions

What is the IUPAC name of methyl heptadecanoate?
The IUPAC name of methyl heptadecanoate (CID 15609) is methyl heptadecanoate.
What is the SMILES notation for methyl heptadecanoate?
The canonical SMILES for methyl heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl heptadecanoate?
The InChIKey is HUEBIMLTDXKIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3.
What are the key properties of methyl heptadecanoate?
methyl heptadecanoate has a molecular weight of 284.48 g/mol, XLogP of 6.03, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl heptadecanoate is sourced from PubChem (CID 15609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).