propan-2-yl 6-methylhepta-2,4-diynoate

C11H14O2 — CID 89414986

IUPACpropan-2-yl 6-methylhepta-2,4-diynoate
SMILESCC(C)C#CC#CC(=O)OC(C)C
InChIInChI=1S/C11H14O2/c1-9(2)7-5-6-8-11(12)13-10(3)4/h9-10H,1-4H3
InChIKeyWWTJLAHQOOYOMT-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.60
Rot. Bonds1

About propan-2-yl 6-methylhepta-2,4-diynoate

propan-2-yl 6-methylhepta-2,4-diynoate (PubChem CID 89414986) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is propan-2-yl 6-methylhepta-2,4-diynoate.

Molecular Properties

Compound Namepropan-2-yl 6-methylhepta-2,4-diynoate
PubChem CID89414986
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Namepropan-2-yl 6-methylhepta-2,4-diynoate
SMILESCC(C)C#CC#CC(=O)OC(C)C
InChIInChI=1S/C11H14O2/c1-9(2)7-5-6-8-11(12)13-10(3)4/h9-10H,1-4H3
InChIKeyWWTJLAHQOOYOMT-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methylhepta-2,4-diynoate?
The IUPAC name of propan-2-yl 6-methylhepta-2,4-diynoate (CID 89414986) is propan-2-yl 6-methylhepta-2,4-diynoate.
What is the SMILES notation for propan-2-yl 6-methylhepta-2,4-diynoate?
The canonical SMILES for propan-2-yl 6-methylhepta-2,4-diynoate is CC(C)C#CC#CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 6-methylhepta-2,4-diynoate?
The InChIKey is WWTJLAHQOOYOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-9(2)7-5-6-8-11(12)13-10(3)4/h9-10H,1-4H3.
What are the key properties of propan-2-yl 6-methylhepta-2,4-diynoate?
propan-2-yl 6-methylhepta-2,4-diynoate has a molecular weight of 178.23 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methylhepta-2,4-diynoate is sourced from PubChem (CID 89414986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).