methyl 2-methyloct-6-ynoate

C10H16O2 — CID 102118297

IUPACmethyl 2-methyloct-6-ynoate
SMILESCC#CCCCC(C)C(=O)OC
InChIInChI=1S/C10H16O2/c1-4-5-6-7-8-9(2)10(11)12-3/h9H,6-8H2,1-3H3
InChIKeyUWPDRCXBXFJVOY-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.99
Rot. Bonds4

About methyl 2-methyloct-6-ynoate

methyl 2-methyloct-6-ynoate (PubChem CID 102118297) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is methyl 2-methyloct-6-ynoate.

Molecular Properties

Compound Namemethyl 2-methyloct-6-ynoate
PubChem CID102118297
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namemethyl 2-methyloct-6-ynoate
SMILESCC#CCCCC(C)C(=O)OC
InChIInChI=1S/C10H16O2/c1-4-5-6-7-8-9(2)10(11)12-3/h9H,6-8H2,1-3H3
InChIKeyUWPDRCXBXFJVOY-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyloct-6-ynoic acid
CID 104813708
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
methyl (2S)-2,6-dimethylheptanoate
CID 54536148
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
methyl 2-(but-2-ynylamino)hexanoate
CID 103868535
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate
CID 163588468
methyl 5-ethoxy-2-methylpentanoate
CID 123669552
dimethyl 2-methylnonanedioate
CID 560319
methyl 2,6,10-trimethyltridecanoate
CID 560276

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyloct-6-ynoate?
The IUPAC name of methyl 2-methyloct-6-ynoate (CID 102118297) is methyl 2-methyloct-6-ynoate.
What is the SMILES notation for methyl 2-methyloct-6-ynoate?
The canonical SMILES for methyl 2-methyloct-6-ynoate is CC#CCCCC(C)C(=O)OC.
What is the InChIKey of methyl 2-methyloct-6-ynoate?
The InChIKey is UWPDRCXBXFJVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-5-6-7-8-9(2)10(11)12-3/h9H,6-8H2,1-3H3.
What are the key properties of methyl 2-methyloct-6-ynoate?
methyl 2-methyloct-6-ynoate has a molecular weight of 168.24 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyloct-6-ynoate is sourced from PubChem (CID 102118297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).