tert-butyl hex-3-enoate

C10H18O2 — CID 147801366

IUPACtert-butyl hex-3-enoate
SMILESCCC=CCC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O2/c1-5-6-7-8-9(11)12-10(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyHLOWGHKLBPVDQV-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.68
Rot. Bonds3

About tert-butyl hex-3-enoate

tert-butyl hex-3-enoate (PubChem CID 147801366) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is tert-butyl hex-3-enoate.

Molecular Properties

Compound Nametert-butyl hex-3-enoate
PubChem CID147801366
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nametert-butyl hex-3-enoate
SMILESCCC=CCC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O2/c1-5-6-7-8-9(11)12-10(2,3)4/h6-7H,5,8H2,1-4H3
InChIKeyHLOWGHKLBPVDQV-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-5-oxohex-3-enoate
CID 102126041
2-piperidin-4-ylpropan-2-yl (Z)-hex-3-enoate
CID 155075694
1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate
CID 134993700
tert-butyl 4-methylpent-3-enoate
CID 71382991
(2S)-2-aminopropanoic acid;tert-butyl 4-aminobut-3-enoate
CID 162038490
methyl 3-oxooct-5-enoate
CID 85255461
ditert-butyl pentanedioate
CID 3016405
tert-butyl propanoate;hydrobromide
CID 172778720
[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] pent-3-enoate
CID 171736281
pentan-3-yl (E)-hex-3-enoate
CID 20667360
ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686
tert-butyl (2E,8E)-undeca-2,8-dienoate
CID 173151542

Frequently Asked Questions

What is the IUPAC name of tert-butyl hex-3-enoate?
The IUPAC name of tert-butyl hex-3-enoate (CID 147801366) is tert-butyl hex-3-enoate.
What is the SMILES notation for tert-butyl hex-3-enoate?
The canonical SMILES for tert-butyl hex-3-enoate is CCC=CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl hex-3-enoate?
The InChIKey is HLOWGHKLBPVDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-6-7-8-9(11)12-10(2,3)4/h6-7H,5,8H2,1-4H3.
What are the key properties of tert-butyl hex-3-enoate?
tert-butyl hex-3-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl hex-3-enoate is sourced from PubChem (CID 147801366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).