methyl 4-methylhept-6-en-2-ynoate

C9H12O2 — CID 175580126

IUPACmethyl 4-methylhept-6-en-2-ynoate
SMILESC=CCC(C)C#CC(=O)OC
InChIInChI=1S/C9H12O2/c1-4-5-8(2)6-7-9(10)11-3/h4,8H,1,5H2,2-3H3
InChIKeyZADNNLIZBQZEAV-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.38
Rot. Bonds2

About methyl 4-methylhept-6-en-2-ynoate

methyl 4-methylhept-6-en-2-ynoate (PubChem CID 175580126) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is methyl 4-methylhept-6-en-2-ynoate.

Molecular Properties

Compound Namemethyl 4-methylhept-6-en-2-ynoate
PubChem CID175580126
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namemethyl 4-methylhept-6-en-2-ynoate
SMILESC=CCC(C)C#CC(=O)OC
InChIInChI=1S/C9H12O2/c1-4-5-8(2)6-7-9(10)11-3/h4,8H,1,5H2,2-3H3
InChIKeyZADNNLIZBQZEAV-UHFFFAOYSA-N
XLogP1.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R,6R)-6-methyl-4-trimethylsilyloxynon-8-en-2-ynoate
CID 11054685
methyl 4,8-dimethylnon-7-en-2-ynoate
CID 121008774
methyl 4-hydroxypent-2-ynoate
CID 10396859
methyl 2-methoxy-4-methyl-3-oxohept-6-enoate
CID 15642452
methyl (4S)-4-hydroxy-6-methylhept-2-ynoate
CID 101477375
methyl (E,4R)-4-hydroxyhept-5-en-2-ynoate
CID 102087739
methyl 4-methyl-3-oxohept-6-enoate
CID 14289171
methyl 2-aminopent-4-enoate
CID 10877146
methyl tetradec-13-en-2,8-diynoate
CID 10944315
ethane;methyl (2S)-2-aminopent-4-enoate
CID 143525314
methyl N-ethyl-N-pent-4-en-2-ylcarbamate
CID 11816123
pent-4-en-2-ylcarbamic acid
CID 146626901

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylhept-6-en-2-ynoate?
The IUPAC name of methyl 4-methylhept-6-en-2-ynoate (CID 175580126) is methyl 4-methylhept-6-en-2-ynoate.
What is the SMILES notation for methyl 4-methylhept-6-en-2-ynoate?
The canonical SMILES for methyl 4-methylhept-6-en-2-ynoate is C=CCC(C)C#CC(=O)OC.
What is the InChIKey of methyl 4-methylhept-6-en-2-ynoate?
The InChIKey is ZADNNLIZBQZEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-4-5-8(2)6-7-9(10)11-3/h4,8H,1,5H2,2-3H3.
What are the key properties of methyl 4-methylhept-6-en-2-ynoate?
methyl 4-methylhept-6-en-2-ynoate has a molecular weight of 152.19 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylhept-6-en-2-ynoate is sourced from PubChem (CID 175580126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).