methyl octa-2,6-dien-4-ynoate

C9H10O2 — CID 163078542

IUPACmethyl octa-2,6-dien-4-ynoate
SMILESCC=CC#CC=CC(=O)OC
InChIInChI=1S/C9H10O2/c1-3-4-5-6-7-8-9(10)11-2/h3-4,7-8H,1-2H3
InChIKeyHFSLRPOLEJCQSY-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.30
Rot. Bonds1

About methyl octa-2,6-dien-4-ynoate

methyl octa-2,6-dien-4-ynoate (PubChem CID 163078542) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is methyl octa-2,6-dien-4-ynoate.

Molecular Properties

Compound Namemethyl octa-2,6-dien-4-ynoate
PubChem CID163078542
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Namemethyl octa-2,6-dien-4-ynoate
SMILESCC=CC#CC=CC(=O)OC
InChIInChI=1S/C9H10O2/c1-3-4-5-6-7-8-9(10)11-2/h3-4,7-8H,1-2H3
InChIKeyHFSLRPOLEJCQSY-UHFFFAOYSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-2,6-dien-4-ynoate?
The IUPAC name of methyl octa-2,6-dien-4-ynoate (CID 163078542) is methyl octa-2,6-dien-4-ynoate.
What is the SMILES notation for methyl octa-2,6-dien-4-ynoate?
The canonical SMILES for methyl octa-2,6-dien-4-ynoate is CC=CC#CC=CC(=O)OC.
What is the InChIKey of methyl octa-2,6-dien-4-ynoate?
The InChIKey is HFSLRPOLEJCQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-3-4-5-6-7-8-9(10)11-2/h3-4,7-8H,1-2H3.
What are the key properties of methyl octa-2,6-dien-4-ynoate?
methyl octa-2,6-dien-4-ynoate has a molecular weight of 150.18 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octa-2,6-dien-4-ynoate is sourced from PubChem (CID 163078542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).