methyl octa-2,7-diynoate

C9H10O2 — CID 11412468

IUPACmethyl octa-2,7-diynoate
SMILESC#CCCCC#CC(=O)OC
InChIInChI=1S/C9H10O2/c1-3-4-5-6-7-8-9(10)11-2/h1H,4-6H2,2H3
InChIKeyBTDPSVNWTSBYOZ-UHFFFAOYSA-N
MW150.18 g/mol
LogP0.97
Rot. Bonds2

About methyl octa-2,7-diynoate

methyl octa-2,7-diynoate (PubChem CID 11412468) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is methyl octa-2,7-diynoate.

Molecular Properties

Compound Namemethyl octa-2,7-diynoate
PubChem CID11412468
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Namemethyl octa-2,7-diynoate
SMILESC#CCCCC#CC(=O)OC
InChIInChI=1S/C9H10O2/c1-3-4-5-6-7-8-9(10)11-2/h1H,4-6H2,2H3
InChIKeyBTDPSVNWTSBYOZ-UHFFFAOYSA-N
XLogP0.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl octa-2,7-diynoate?
The IUPAC name of methyl octa-2,7-diynoate (CID 11412468) is methyl octa-2,7-diynoate.
What is the SMILES notation for methyl octa-2,7-diynoate?
The canonical SMILES for methyl octa-2,7-diynoate is C#CCCCC#CC(=O)OC.
What is the InChIKey of methyl octa-2,7-diynoate?
The InChIKey is BTDPSVNWTSBYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-3-4-5-6-7-8-9(10)11-2/h1H,4-6H2,2H3.
What are the key properties of methyl octa-2,7-diynoate?
methyl octa-2,7-diynoate has a molecular weight of 150.18 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octa-2,7-diynoate is sourced from PubChem (CID 11412468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).