nonan-2-yl butanoate

C13H26O2 — CID 551252

IUPACnonan-2-yl butanoate
SMILESCCCCCCCC(C)OC(=O)CCC
InChIInChI=1S/C13H26O2/c1-4-6-7-8-9-11-12(3)15-13(14)10-5-2/h12H,4-11H2,1-3H3
InChIKeyHDDMRYSBWLSCQP-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.08
Rot. Bonds9

About nonan-2-yl butanoate

nonan-2-yl butanoate (PubChem CID 551252) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is nonan-2-yl butanoate.

Molecular Properties

Compound Namenonan-2-yl butanoate
PubChem CID551252
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Namenonan-2-yl butanoate
SMILESCCCCCCCC(C)OC(=O)CCC
InChIInChI=1S/C13H26O2/c1-4-6-7-8-9-11-12(3)15-13(14)10-5-2/h12H,4-11H2,1-3H3
InChIKeyHDDMRYSBWLSCQP-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
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

heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
CID 165051980
CID 165051980
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913

Frequently Asked Questions

What is the IUPAC name of nonan-2-yl butanoate?
The IUPAC name of nonan-2-yl butanoate (CID 551252) is nonan-2-yl butanoate.
What is the SMILES notation for nonan-2-yl butanoate?
The canonical SMILES for nonan-2-yl butanoate is CCCCCCCC(C)OC(=O)CCC.
What is the InChIKey of nonan-2-yl butanoate?
The InChIKey is HDDMRYSBWLSCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-4-6-7-8-9-11-12(3)15-13(14)10-5-2/h12H,4-11H2,1-3H3.
What are the key properties of nonan-2-yl butanoate?
nonan-2-yl butanoate has a molecular weight of 214.35 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonan-2-yl butanoate is sourced from PubChem (CID 551252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).