butyl 2-methyloctanoate

C13H26O2 — CID 54180722

IUPACbutyl 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)OCCCC
InChIInChI=1S/C13H26O2/c1-4-6-8-9-10-12(3)13(14)15-11-7-5-2/h12H,4-11H2,1-3H3
InChIKeyPBPFOLQCBCDXKA-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.94
Rot. Bonds9

About butyl 2-methyloctanoate

butyl 2-methyloctanoate (PubChem CID 54180722) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is butyl 2-methyloctanoate.

Molecular Properties

Compound Namebutyl 2-methyloctanoate
PubChem CID54180722
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Namebutyl 2-methyloctanoate
SMILESCCCCCCC(C)C(=O)OCCCC
InChIInChI=1S/C13H26O2/c1-4-6-8-9-10-12(3)13(14)15-11-7-5-2/h12H,4-11H2,1-3H3
InChIKeyPBPFOLQCBCDXKA-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.94
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

hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
5-methylhexyl 2-methylheptanoate
CID 18757740
dibutyl 2-methyldodecanedioate
CID 87116818
1-O-butyl 8-O-propan-2-yl 2,7-dimethyloctanedioate
CID 173163104
diheptyl 2-methyltridecanedioate
CID 87116309
dioctyl 2-methylnonadecanedioate
CID 87117577
trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium
CID 59149018
[3-methyl-4-(2-methylhenicosanoyloxy)butyl] 2-methylhenicosanoate
CID 23526474
2-methyloctanoyl 2-methyloctaneperoxoate
CID 71367675

Frequently Asked Questions

What is the IUPAC name of butyl 2-methyloctanoate?
The IUPAC name of butyl 2-methyloctanoate (CID 54180722) is butyl 2-methyloctanoate.
What is the SMILES notation for butyl 2-methyloctanoate?
The canonical SMILES for butyl 2-methyloctanoate is CCCCCCC(C)C(=O)OCCCC.
What is the InChIKey of butyl 2-methyloctanoate?
The InChIKey is PBPFOLQCBCDXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-4-6-8-9-10-12(3)13(14)15-11-7-5-2/h12H,4-11H2,1-3H3.
What are the key properties of butyl 2-methyloctanoate?
butyl 2-methyloctanoate has a molecular weight of 214.35 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methyloctanoate is sourced from PubChem (CID 54180722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).