methyl 2,3,3-trimethylhex-4-ynoate

C10H16O2 — CID 58025224

IUPACmethyl 2,3,3-trimethylhex-4-ynoate
SMILESCC#CC(C)(C)C(C)C(=O)OC
InChIInChI=1S/C10H16O2/c1-6-7-10(3,4)8(2)9(11)12-5/h8H,1-5H3
InChIKeyUIVVRGQFMPVPBF-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.85
Rot. Bonds2

About methyl 2,3,3-trimethylhex-4-ynoate

methyl 2,3,3-trimethylhex-4-ynoate (PubChem CID 58025224) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is methyl 2,3,3-trimethylhex-4-ynoate.

Molecular Properties

Compound Namemethyl 2,3,3-trimethylhex-4-ynoate
PubChem CID58025224
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namemethyl 2,3,3-trimethylhex-4-ynoate
SMILESCC#CC(C)(C)C(C)C(=O)OC
InChIInChI=1S/C10H16O2/c1-6-7-10(3,4)8(2)9(11)12-5/h8H,1-5H3
InChIKeyUIVVRGQFMPVPBF-UHFFFAOYSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2,3,3-trimethylhex-4-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,3-trimethylhex-4-ynoate?
The IUPAC name of methyl 2,3,3-trimethylhex-4-ynoate (CID 58025224) is methyl 2,3,3-trimethylhex-4-ynoate.
What is the SMILES notation for methyl 2,3,3-trimethylhex-4-ynoate?
The canonical SMILES for methyl 2,3,3-trimethylhex-4-ynoate is CC#CC(C)(C)C(C)C(=O)OC.
What is the InChIKey of methyl 2,3,3-trimethylhex-4-ynoate?
The InChIKey is UIVVRGQFMPVPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-6-7-10(3,4)8(2)9(11)12-5/h8H,1-5H3.
What are the key properties of methyl 2,3,3-trimethylhex-4-ynoate?
methyl 2,3,3-trimethylhex-4-ynoate has a molecular weight of 168.24 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,3-trimethylhex-4-ynoate is sourced from PubChem (CID 58025224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).