methyl 3,3,5-trimethylhex-4-enoate

C10H18O2 — CID 22322855

IUPACmethyl 3,3,5-trimethylhex-4-enoate
SMILESCOC(=O)CC(C)(C)C=C(C)C
InChIInChI=1S/C10H18O2/c1-8(2)6-10(3,4)7-9(11)12-5/h6H,7H2,1-5H3
InChIKeyHLEKACAIQURESV-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds3

About methyl 3,3,5-trimethylhex-4-enoate

methyl 3,3,5-trimethylhex-4-enoate (PubChem CID 22322855) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is methyl 3,3,5-trimethylhex-4-enoate.

Molecular Properties

Compound Namemethyl 3,3,5-trimethylhex-4-enoate
PubChem CID22322855
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namemethyl 3,3,5-trimethylhex-4-enoate
SMILESCOC(=O)CC(C)(C)C=C(C)C
InChIInChI=1S/C10H18O2/c1-8(2)6-10(3,4)7-9(11)12-5/h6H,7H2,1-5H3
InChIKeyHLEKACAIQURESV-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
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 (4E)-3,3,6-trimethylhepta-4,6-dienoate
CID 5370140
methyl 3,3-dimethylpentanoate
CID 3757207
3-hydroxy-3,5-dimethylhex-4-enoic acid
CID 65440645
dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
methyl 3-formyloxy-3-methylbutanoate
CID 22368434
methyl 4,4-difluoro-3,3-dimethylpentanoate
CID 139022480
methyl 3-amino-3-chlorobutanoate
CID 174994558
methyl 3-methyl-3-nitrosobutanoate
CID 552574
(2R)-2-amino-2-formyl-4-methoxy-4-oxobutanoic acid
CID 57247380
methyl 3,3-diethoxybutanoate
CID 176648277
methyl 3,3,4,4-tetrafluorobutanoate
CID 131228830

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,5-trimethylhex-4-enoate?
The IUPAC name of methyl 3,3,5-trimethylhex-4-enoate (CID 22322855) is methyl 3,3,5-trimethylhex-4-enoate.
What is the SMILES notation for methyl 3,3,5-trimethylhex-4-enoate?
The canonical SMILES for methyl 3,3,5-trimethylhex-4-enoate is COC(=O)CC(C)(C)C=C(C)C.
What is the InChIKey of methyl 3,3,5-trimethylhex-4-enoate?
The InChIKey is HLEKACAIQURESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(2)6-10(3,4)7-9(11)12-5/h6H,7H2,1-5H3.
What are the key properties of methyl 3,3,5-trimethylhex-4-enoate?
methyl 3,3,5-trimethylhex-4-enoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,5-trimethylhex-4-enoate is sourced from PubChem (CID 22322855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).