ethyl 3-tert-butyl-3-methylhex-5-enoate

C13H24O2 — CID 134916543

IUPACethyl 3-tert-butyl-3-methylhex-5-enoate
SMILESC=CCC(C)(CC(=O)OCC)C(C)(C)C
InChIInChI=1S/C13H24O2/c1-7-9-13(6,12(3,4)5)10-11(14)15-8-2/h7H,1,8-10H2,2-6H3
InChIKeyQJTLGGPATNLQTR-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.57
Rot. Bonds5

About ethyl 3-tert-butyl-3-methylhex-5-enoate

ethyl 3-tert-butyl-3-methylhex-5-enoate (PubChem CID 134916543) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is ethyl 3-tert-butyl-3-methylhex-5-enoate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-3-methylhex-5-enoate
PubChem CID134916543
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameethyl 3-tert-butyl-3-methylhex-5-enoate
SMILESC=CCC(C)(CC(=O)OCC)C(C)(C)C
InChIInChI=1S/C13H24O2/c1-7-9-13(6,12(3,4)5)10-11(14)15-8-2/h7H,1,8-10H2,2-6H3
InChIKeyQJTLGGPATNLQTR-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.57
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

Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
2-Propyl-4-pentenoic Acid Methyl Ester
CID 21593437
Propan-2-yl 2-propylpent-4-enoate
CID 44395658
Ethyl 1-allylcyclopropanecarboxylate
CID 12619317
Methyl 2-isopropyl-4-pentenoate
CID 192001
Ethyl alpha-allylisovalerate
CID 13246109
Ethyl 2,2-dimethylhex-5-enoate
CID 14906730
Diethyl but-3-en-1-yl(methyl)propanedioate
CID 220070
Ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate
CID 13426812
[(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate
CID 162414519
[(3S)-3-methylhex-5-en-2-yl] hex-5-enoate
CID 162414695
[(3R)-3-methylhept-6-enyl] 2,2-dimethylpropanoate
CID 162420323

Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-3-methylhex-5-enoate?
The IUPAC name of ethyl 3-tert-butyl-3-methylhex-5-enoate (CID 134916543) is ethyl 3-tert-butyl-3-methylhex-5-enoate.
What is the SMILES notation for ethyl 3-tert-butyl-3-methylhex-5-enoate?
The canonical SMILES for ethyl 3-tert-butyl-3-methylhex-5-enoate is C=CCC(C)(CC(=O)OCC)C(C)(C)C.
What is the InChIKey of ethyl 3-tert-butyl-3-methylhex-5-enoate?
The InChIKey is QJTLGGPATNLQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-7-9-13(6,12(3,4)5)10-11(14)15-8-2/h7H,1,8-10H2,2-6H3.
What are the key properties of ethyl 3-tert-butyl-3-methylhex-5-enoate?
ethyl 3-tert-butyl-3-methylhex-5-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-3-methylhex-5-enoate is sourced from PubChem (CID 134916543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).