tert-butyl 3,5-dimethylhex-2-enoate

C12H22O2 — CID 123724295

IUPACtert-butyl 3,5-dimethylhex-2-enoate
SMILESCC(=CC(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C12H22O2/c1-9(2)7-10(3)8-11(13)14-12(4,5)6/h8-9H,7H2,1-6H3
InChIKeyNALLZZRYZYMPPY-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds3

About tert-butyl 3,5-dimethylhex-2-enoate

tert-butyl 3,5-dimethylhex-2-enoate (PubChem CID 123724295) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is tert-butyl 3,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nametert-butyl 3,5-dimethylhex-2-enoate
PubChem CID123724295
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nametert-butyl 3,5-dimethylhex-2-enoate
SMILESCC(=CC(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C12H22O2/c1-9(2)7-10(3)8-11(13)14-12(4,5)6/h8-9H,7H2,1-6H3
InChIKeyNALLZZRYZYMPPY-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Linalyl Acetate
CID 8294
Linalyl isobutyrate
CID 6532
Methyl geranate
CID 5365910
Linalyl propionate
CID 61098
Linalyl isovalerate
CID 240119
Ethyl 3,7-dimethylocta-2,6-dienoate
CID 114614
Nerolidyl acetate
CID 5363426
Ethyl 3,7-dimethyl-2,6-octadienoate
CID 5365917
1,6-Nonadien-3-ol, 3,7-dimethyl-, 3-acetate
CID 6434672
Linalyl acetate, (-)-
CID 442474
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester
CID 5317247
Methyl nerate
CID 5365912

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dimethylhex-2-enoate?
The IUPAC name of tert-butyl 3,5-dimethylhex-2-enoate (CID 123724295) is tert-butyl 3,5-dimethylhex-2-enoate.
What is the SMILES notation for tert-butyl 3,5-dimethylhex-2-enoate?
The canonical SMILES for tert-butyl 3,5-dimethylhex-2-enoate is CC(=CC(=O)OC(C)(C)C)CC(C)C.
What is the InChIKey of tert-butyl 3,5-dimethylhex-2-enoate?
The InChIKey is NALLZZRYZYMPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)7-10(3)8-11(13)14-12(4,5)6/h8-9H,7H2,1-6H3.
What are the key properties of tert-butyl 3,5-dimethylhex-2-enoate?
tert-butyl 3,5-dimethylhex-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dimethylhex-2-enoate is sourced from PubChem (CID 123724295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).