2-methylnon-2-enoic acid

C10H18O2 — CID 3550912

IUPAC2-methylnon-2-enoic acid
SMILESCCCCCCC=C(C)C(=O)O
InChIInChI=1S/C10H18O2/c1-3-4-5-6-7-8-9(2)10(11)12/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyCPWJZWLDRWODFP-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.99
Rot. Bonds6

About 2-methylnon-2-enoic acid

2-methylnon-2-enoic acid (PubChem CID 3550912) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-methylnon-2-enoic acid.

Molecular Properties

Compound Name2-methylnon-2-enoic acid
PubChem CID3550912
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-methylnon-2-enoic acid
SMILESCCCCCCC=C(C)C(=O)O
InChIInChI=1S/C10H18O2/c1-3-4-5-6-7-8-9(2)10(11)12/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyCPWJZWLDRWODFP-UHFFFAOYSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methylnon-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylnon-2-enoic acid?
The IUPAC name of 2-methylnon-2-enoic acid (CID 3550912) is 2-methylnon-2-enoic acid.
What is the SMILES notation for 2-methylnon-2-enoic acid?
The canonical SMILES for 2-methylnon-2-enoic acid is CCCCCCC=C(C)C(=O)O.
What is the InChIKey of 2-methylnon-2-enoic acid?
The InChIKey is CPWJZWLDRWODFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9(2)10(11)12/h8H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 2-methylnon-2-enoic acid?
2-methylnon-2-enoic acid has a molecular weight of 170.25 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylnon-2-enoic acid is sourced from PubChem (CID 3550912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).