tert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate

C13H26O3 — CID 89360486

IUPACtert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate
SMILESCCCC[C@H](C)OCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H26O3/c1-6-7-8-11(2)15-10-9-12(14)16-13(3,4)5/h11H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyIYDHDUYDSGZOMP-NSHDSACASA-N
MW230.35 g/mol
LogP3.31
Rot. Bonds7

About tert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate

tert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate (PubChem CID 89360486) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate
PubChem CID89360486
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Nametert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate
SMILESCCCC[C@H](C)OCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H26O3/c1-6-7-8-11(2)15-10-9-12(14)16-13(3,4)5/h11H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyIYDHDUYDSGZOMP-NSHDSACASA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[2-[2-(2-pentan-2-yloxyethoxy)ethoxy]ethoxy]propanoate
CID 146409994
tert-butyl (4S)-4-hydroxyoctanoate
CID 102278482
1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-O-[(2R)-octan-2-yl] (E)-but-2-enedioate
CID 162734092
tert-butyl 3-[2,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propoxy]propanoate
CID 89312256
tert-butyl octacosanoate
CID 174872722
tert-butyl pentanoate;hydrazine
CID 174371267
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl 4-methylpentanoate
CID 14724205
butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate
CID 166810956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate?
The IUPAC name of tert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate (CID 89360486) is tert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate.
What is the SMILES notation for tert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate?
The canonical SMILES for tert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate is CCCC[C@H](C)OCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate?
The InChIKey is IYDHDUYDSGZOMP-NSHDSACASA-N. The full InChI is InChI=1S/C13H26O3/c1-6-7-8-11(2)15-10-9-12(14)16-13(3,4)5/h11H,6-10H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate?
tert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate has a molecular weight of 230.35 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-hexan-2-yl]oxypropanoate is sourced from PubChem (CID 89360486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).