2-methyloct-6-ynoic acid

C9H14O2 — CID 104813708

IUPAC2-methyloct-6-ynoic acid
SMILESCC#CCCCC(C)C(=O)O
InChIInChI=1S/C9H14O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,5-7H2,1-2H3,(H,10,11)
InChIKeyHMGAAFDCOBUVQY-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.90
Rot. Bonds4

About 2-methyloct-6-ynoic acid

2-methyloct-6-ynoic acid (PubChem CID 104813708) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-methyloct-6-ynoic acid.

Molecular Properties

Compound Name2-methyloct-6-ynoic acid
PubChem CID104813708
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-methyloct-6-ynoic acid
SMILESCC#CCCCC(C)C(=O)O
InChIInChI=1S/C9H14O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,5-7H2,1-2H3,(H,10,11)
InChIKeyHMGAAFDCOBUVQY-UHFFFAOYSA-N
XLogP1.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methyloct-6-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-methyloct-6-ynoate
CID 102118297
octadeca-4,16-diynoic acid
CID 169448081
2,11-dimethyldodecanoic acid
CID 22251841
2,9-dimethyldecanoic acid
CID 22251838
6-(but-2-ynoylamino)-2-methylheptanoic acid
CID 107986770
11-amino-7-methyldodec-2-yn-6-one
CID 116574387
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
methanol;2-methylheptanoic acid
CID 174821979
calcium;hydride;2-methylhexanoic acid
CID 173227921
heptane;2-methylheptadecanoic acid
CID 175511035
(2S,6S)-6-amino-2-methylheptanoic acid
CID 93493350
2-methyldec-8-yn-4-ol
CID 104810073

Frequently Asked Questions

What is the IUPAC name of 2-methyloct-6-ynoic acid?
The IUPAC name of 2-methyloct-6-ynoic acid (CID 104813708) is 2-methyloct-6-ynoic acid.
What is the SMILES notation for 2-methyloct-6-ynoic acid?
The canonical SMILES for 2-methyloct-6-ynoic acid is CC#CCCCC(C)C(=O)O.
What is the InChIKey of 2-methyloct-6-ynoic acid?
The InChIKey is HMGAAFDCOBUVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-4-5-6-7-8(2)9(10)11/h8H,5-7H2,1-2H3,(H,10,11).
What are the key properties of 2-methyloct-6-ynoic acid?
2-methyloct-6-ynoic acid has a molecular weight of 154.21 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloct-6-ynoic acid is sourced from PubChem (CID 104813708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).