2-methyloctyl 2-methylbutanoate

C14H28O2 — CID 135224852

IUPAC2-methyloctyl 2-methylbutanoate
SMILESCCCCCCC(C)COC(=O)C(C)CC
InChIInChI=1S/C14H28O2/c1-5-7-8-9-10-12(3)11-16-14(15)13(4)6-2/h12-13H,5-11H2,1-4H3
InChIKeyLHQPOPOJEPVPHJ-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.18
Rot. Bonds9

About 2-methyloctyl 2-methylbutanoate

2-methyloctyl 2-methylbutanoate (PubChem CID 135224852) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-methyloctyl 2-methylbutanoate.

Molecular Properties

Compound Name2-methyloctyl 2-methylbutanoate
PubChem CID135224852
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name2-methyloctyl 2-methylbutanoate
SMILESCCCCCCC(C)COC(=O)C(C)CC
InChIInChI=1S/C14H28O2/c1-5-7-8-9-10-12(3)11-16-14(15)13(4)6-2/h12-13H,5-11H2,1-4H3
InChIKeyLHQPOPOJEPVPHJ-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

[3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate
CID 23526474
bis(2-methylnonyl) butanedioate
CID 87342717
2-methylundecyl undecanoate
CID 71429255
2-ethylhexyl 2-methylbutanoate
CID 3023949
2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate
CID 23526471
2-methylpentyl 3-amino-2-methylpropanoate
CID 103284221
2,3-dihydroxypropyl 2-methyltetradecanoate
CID 71388379
bis(2-hexyldecyl) 2-methylbutanedioate
CID 58805967
dodecyl 2-methyltetradecanoate
CID 88541423
hexyl 2-methyldodecanoate
CID 174392697
butyl 2-methyloctanoate
CID 54180722
ethyl heptanoate;ethyl 2-methylbutanoate
CID 155167071

Frequently Asked Questions

What is the IUPAC name of 2-methyloctyl 2-methylbutanoate?
The IUPAC name of 2-methyloctyl 2-methylbutanoate (CID 135224852) is 2-methyloctyl 2-methylbutanoate.
What is the SMILES notation for 2-methyloctyl 2-methylbutanoate?
The canonical SMILES for 2-methyloctyl 2-methylbutanoate is CCCCCCC(C)COC(=O)C(C)CC.
What is the InChIKey of 2-methyloctyl 2-methylbutanoate?
The InChIKey is LHQPOPOJEPVPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-5-7-8-9-10-12(3)11-16-14(15)13(4)6-2/h12-13H,5-11H2,1-4H3.
What are the key properties of 2-methyloctyl 2-methylbutanoate?
2-methyloctyl 2-methylbutanoate 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-methyloctyl 2-methylbutanoate is sourced from PubChem (CID 135224852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).