heptyl 9-methyldecanoate

C18H36O2 — CID 123447307

IUPACheptyl 9-methyldecanoate
SMILESCCCCCCCOC(=O)CCCCCCCC(C)C
InChIInChI=1S/C18H36O2/c1-4-5-6-10-13-16-20-18(19)15-12-9-7-8-11-14-17(2)3/h17H,4-16H2,1-3H3
InChIKeyNREHRWAKPULIIM-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.89
Rot. Bonds14

About heptyl 9-methyldecanoate

heptyl 9-methyldecanoate (PubChem CID 123447307) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is heptyl 9-methyldecanoate.

Molecular Properties

Compound Nameheptyl 9-methyldecanoate
PubChem CID123447307
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Nameheptyl 9-methyldecanoate
SMILESCCCCCCCOC(=O)CCCCCCCC(C)C
InChIInChI=1S/C18H36O2/c1-4-5-6-10-13-16-20-18(19)15-12-9-7-8-11-14-17(2)3/h17H,4-16H2,1-3H3
InChIKeyNREHRWAKPULIIM-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.89
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

9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
12-methyltridecyl heptadecanoate
CID 56935909
18-methylnonadecyl hexanoate
CID 141224770

Frequently Asked Questions

What is the IUPAC name of heptyl 9-methyldecanoate?
The IUPAC name of heptyl 9-methyldecanoate (CID 123447307) is heptyl 9-methyldecanoate.
What is the SMILES notation for heptyl 9-methyldecanoate?
The canonical SMILES for heptyl 9-methyldecanoate is CCCCCCCOC(=O)CCCCCCCC(C)C.
What is the InChIKey of heptyl 9-methyldecanoate?
The InChIKey is NREHRWAKPULIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-4-5-6-10-13-16-20-18(19)15-12-9-7-8-11-14-17(2)3/h17H,4-16H2,1-3H3.
What are the key properties of heptyl 9-methyldecanoate?
heptyl 9-methyldecanoate has a molecular weight of 284.48 g/mol, XLogP of 5.89, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 9-methyldecanoate is sourced from PubChem (CID 123447307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).