2-methylpropyl 8-methylnonanoate

C14H28O2 — CID 91692812

IUPAC2-methylpropyl 8-methylnonanoate
SMILESCC(C)CCCCCCC(=O)OCC(C)C
InChIInChI=1S/C14H28O2/c1-12(2)9-7-5-6-8-10-14(15)16-11-13(3)4/h12-13H,5-11H2,1-4H3
InChIKeyDTJLMFONYDSQIM-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.18
Rot. Bonds9

About 2-methylpropyl 8-methylnonanoate

2-methylpropyl 8-methylnonanoate (PubChem CID 91692812) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-methylpropyl 8-methylnonanoate.

Molecular Properties

Compound Name2-methylpropyl 8-methylnonanoate
PubChem CID91692812
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name2-methylpropyl 8-methylnonanoate
SMILESCC(C)CCCCCCC(=O)OCC(C)C
InChIInChI=1S/C14H28O2/c1-12(2)9-7-5-6-8-10-14(15)16-11-13(3)4/h12-13H,5-11H2,1-4H3
InChIKeyDTJLMFONYDSQIM-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.18
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

Ethyl Heptanoate
CID 7797
Diethyl Sebacate
CID 8049
Ethyl Dodecanoate
CID 7800
Hexyl Octanoate
CID 14228
Ethyl cyclohexanoate
CID 18686
Ethyl octanoate
CID 7799
Ethyl Nonanoate
CID 31251
Ethyl caprate
CID 8048
Butyl heptanoate
CID 21596
3-Methylbutyl octanoate
CID 16255
Isoamyl hexanoate
CID 16617
Isoamyl decanoate
CID 75320

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 8-methylnonanoate?
The IUPAC name of 2-methylpropyl 8-methylnonanoate (CID 91692812) is 2-methylpropyl 8-methylnonanoate.
What is the SMILES notation for 2-methylpropyl 8-methylnonanoate?
The canonical SMILES for 2-methylpropyl 8-methylnonanoate is CC(C)CCCCCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 8-methylnonanoate?
The InChIKey is DTJLMFONYDSQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-12(2)9-7-5-6-8-10-14(15)16-11-13(3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of 2-methylpropyl 8-methylnonanoate?
2-methylpropyl 8-methylnonanoate has a molecular weight of 228.38 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 8-methylnonanoate is sourced from PubChem (CID 91692812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).