tert-butyl hex-5-enoate

C10H18O2 — CID 15047738

IUPACtert-butyl hex-5-enoate
SMILESC=CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O2/c1-5-6-7-8-9(11)12-10(2,3)4/h5H,1,6-8H2,2-4H3
InChIKeyXNBBRQGAPIDYKF-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.68
Rot. Bonds4

About tert-butyl hex-5-enoate

tert-butyl hex-5-enoate (PubChem CID 15047738) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is tert-butyl hex-5-enoate.

Molecular Properties

Compound Nametert-butyl hex-5-enoate
PubChem CID15047738
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nametert-butyl hex-5-enoate
SMILESC=CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O2/c1-5-6-7-8-9(11)12-10(2,3)4/h5H,1,6-8H2,2-4H3
InChIKeyXNBBRQGAPIDYKF-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-hexenoate
CID 6420258
Tert-butyl undec-10-enoate
CID 545318
5-Hexenyl butyrate
CID 551419
Tert-butyl pent-4-enoate
CID 311965
Hex-5-enoic acid hex-5-enyl ester
CID 12613775
Hept-6-en-2-yl 4-methylpent-4-enoate
CID 162414238
6-Heptenoic acid, 3-oxo-, 1,1-dimethylethyl ester
CID 10774338
tert-Butyl 2-ethenylcyclopropane-1-carboxylate
CID 14140138
t-Butyl 6-heptenoate
CID 14468079
tert-butyl (E)-4-methylhex-4-enoate
CID 23554122
t-Butyl 3-oxohex-5-enoate
CID 88316335
Tert-butyl dec-9-enoate
CID 88933025

Frequently Asked Questions

What is the IUPAC name of tert-butyl hex-5-enoate?
The IUPAC name of tert-butyl hex-5-enoate (CID 15047738) is tert-butyl hex-5-enoate.
What is the SMILES notation for tert-butyl hex-5-enoate?
The canonical SMILES for tert-butyl hex-5-enoate is C=CCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl hex-5-enoate?
The InChIKey is XNBBRQGAPIDYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-6-7-8-9(11)12-10(2,3)4/h5H,1,6-8H2,2-4H3.
What are the key properties of tert-butyl hex-5-enoate?
tert-butyl hex-5-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl hex-5-enoate is sourced from PubChem (CID 15047738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).