2-butylnonanoate

C13H25O2- — CID 20977072

IUPAC2-butylnonanoate
SMILESCCCCCCCC(CCCC)C(=O)[O-]
InChIInChI=1S/C13H26O2/c1-3-5-7-8-9-11-12(13(14)15)10-6-4-2/h12H,3-11H2,1-2H3,(H,14,15)/p-1
InChIKeyBDWTUWFDMGJTOD-UHFFFAOYSA-M
MW213.34 g/mol
LogP2.90
Rot. Bonds10

About 2-butylnonanoate

2-butylnonanoate (PubChem CID 20977072) has the molecular formula C13H25O2- and a molecular weight of 213.34 g/mol. Its IUPAC name is 2-butylnonanoate.

Molecular Properties

Compound Name2-butylnonanoate
PubChem CID20977072
Molecular FormulaC13H25O2-
Molecular Weight213.34 g/mol
Exact Mass213.19
IUPAC Name2-butylnonanoate
SMILESCCCCCCCC(CCCC)C(=O)[O-]
InChIInChI=1S/C13H26O2/c1-3-5-7-8-9-11-12(13(14)15)10-6-4-2/h12H,3-11H2,1-2H3,(H,14,15)/p-1
InChIKeyBDWTUWFDMGJTOD-UHFFFAOYSA-M
XLogP2.90
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.34
LogP ≤ 52.90
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

(2S)-2-butyloctanoate
CID 86308644
magnesium bis(2-propyldodecanoate)
CID 21393972
potassium 2-ethyldodecanoate
CID 90238812
lithium 2-ethyloctanoate
CID 155386691
CID 21474875
CID 21474875
CID 102267675
CID 102267675
bis(2-decyltetradecanoate);bis(tributylazanium)
CID 161307168
sodium (Z)-2-hexadecyloctadec-9-enoate
CID 174999007
barium(2+);2-(2-sulfidoethyl)octadecanoate;hydrate
CID 138397224
methyltin(3+);tris(2-(sulfanylmethyl)decanoate)
CID 159739787
tetrakis(2-ethylhexanoate);thorium(4+)
CID 175390088
bis(copper(1+));bis(2-ethylhexanoate)
CID 21116994

Frequently Asked Questions

What is the IUPAC name of 2-butylnonanoate?
The IUPAC name of 2-butylnonanoate (CID 20977072) is 2-butylnonanoate.
What is the SMILES notation for 2-butylnonanoate?
The canonical SMILES for 2-butylnonanoate is CCCCCCCC(CCCC)C(=O)[O-].
What is the InChIKey of 2-butylnonanoate?
The InChIKey is BDWTUWFDMGJTOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26O2/c1-3-5-7-8-9-11-12(13(14)15)10-6-4-2/h12H,3-11H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 2-butylnonanoate?
2-butylnonanoate has a molecular weight of 213.34 g/mol, XLogP of 2.90, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylnonanoate is sourced from PubChem (CID 20977072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).