(2S)-2-butyloctanoate

C12H23O2- — CID 86308644

IUPAC(2S)-2-butyloctanoate
SMILESCCCCCC[C@H](CCCC)C(=O)[O-]
InChIInChI=1S/C12H24O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h11H,3-10H2,1-2H3,(H,13,14)/p-1/t11-/m0/s1
InChIKeyOARDBPIZDHVTCK-NSHDSACASA-M
MW199.31 g/mol
LogP2.51
Rot. Bonds9

About (2S)-2-butyloctanoate

(2S)-2-butyloctanoate (PubChem CID 86308644) has the molecular formula C12H23O2- and a molecular weight of 199.31 g/mol. Its IUPAC name is (2S)-2-butyloctanoate.

Molecular Properties

Compound Name(2S)-2-butyloctanoate
PubChem CID86308644
Molecular FormulaC12H23O2-
Molecular Weight199.31 g/mol
Exact Mass199.17
IUPAC Name(2S)-2-butyloctanoate
SMILESCCCCCC[C@H](CCCC)C(=O)[O-]
InChIInChI=1S/C12H24O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h11H,3-10H2,1-2H3,(H,13,14)/p-1/t11-/m0/s1
InChIKeyOARDBPIZDHVTCK-NSHDSACASA-M
XLogP2.51
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.31
LogP ≤ 52.51
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

2-butylnonanoate
CID 20977072
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 (2S)-2-butyloctanoate?
The IUPAC name of (2S)-2-butyloctanoate (CID 86308644) is (2S)-2-butyloctanoate.
What is the SMILES notation for (2S)-2-butyloctanoate?
The canonical SMILES for (2S)-2-butyloctanoate is CCCCCC[C@H](CCCC)C(=O)[O-].
What is the InChIKey of (2S)-2-butyloctanoate?
The InChIKey is OARDBPIZDHVTCK-NSHDSACASA-M. The full InChI is InChI=1S/C12H24O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h11H,3-10H2,1-2H3,(H,13,14)/p-1/t11-/m0/s1.
What are the key properties of (2S)-2-butyloctanoate?
(2S)-2-butyloctanoate has a molecular weight of 199.31 g/mol, XLogP of 2.51, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butyloctanoate is sourced from PubChem (CID 86308644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).