methyl 3-tert-butylhex-5-enoate

C11H20O2 — CID 134989276

IUPACmethyl 3-tert-butylhex-5-enoate
SMILESC=CCC(CC(=O)OC)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-6-7-9(11(2,3)4)8-10(12)13-5/h6,9H,1,7-8H2,2-5H3
InChIKeyYULUQKOIEXXGTP-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.79
Rot. Bonds4

About methyl 3-tert-butylhex-5-enoate

methyl 3-tert-butylhex-5-enoate (PubChem CID 134989276) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is methyl 3-tert-butylhex-5-enoate.

Molecular Properties

Compound Namemethyl 3-tert-butylhex-5-enoate
PubChem CID134989276
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namemethyl 3-tert-butylhex-5-enoate
SMILESC=CCC(CC(=O)OC)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-6-7-9(11(2,3)4)8-10(12)13-5/h6,9H,1,7-8H2,2-5H3
InChIKeyYULUQKOIEXXGTP-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.79
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

Methyl chrysanthemate
CID 91127
3-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 12082921
2-Tert-butylpent-4-enoic acid
CID 13010745
2-Propyl-4-pentenoic Acid Methyl Ester
CID 21593437
Methyl (+)-cis-chrysanthemate
CID 11206160
Methyl trans-2,6,6-trimethyl-3-cyclohexene-1-carboxylate
CID 12082923
Methyl 2-isopropyl-4-pentenoate
CID 192001
Methyl trans-chrysanthemate
CID 10965156
Methyl chrysanthemate, trans-(-)-
CID 12708725
Ethyl alpha-allylisovalerate
CID 13246109
Ethyl 2,2-dimethylhex-5-enoate
CID 14906730
Methyl 3,3-dimethyl-2-prop-2-ynylpent-4-enoate
CID 14056978

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butylhex-5-enoate?
The IUPAC name of methyl 3-tert-butylhex-5-enoate (CID 134989276) is methyl 3-tert-butylhex-5-enoate.
What is the SMILES notation for methyl 3-tert-butylhex-5-enoate?
The canonical SMILES for methyl 3-tert-butylhex-5-enoate is C=CCC(CC(=O)OC)C(C)(C)C.
What is the InChIKey of methyl 3-tert-butylhex-5-enoate?
The InChIKey is YULUQKOIEXXGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-7-9(11(2,3)4)8-10(12)13-5/h6,9H,1,7-8H2,2-5H3.
What are the key properties of methyl 3-tert-butylhex-5-enoate?
methyl 3-tert-butylhex-5-enoate has a molecular weight of 184.28 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butylhex-5-enoate is sourced from PubChem (CID 134989276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).