4,4,5-trimethylnon-2-enoic acid

C12H22O2 — CID 54352664

IUPAC4,4,5-trimethylnon-2-enoic acid
SMILESCCCCC(C)C(C)(C)C=CC(=O)O
InChIInChI=1S/C12H22O2/c1-5-6-7-10(2)12(3,4)9-8-11(13)14/h8-10H,5-7H2,1-4H3,(H,13,14)
InChIKeyUGWGOFYBGRDXEC-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.48
Rot. Bonds6

About 4,4,5-trimethylnon-2-enoic acid

4,4,5-trimethylnon-2-enoic acid (PubChem CID 54352664) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4,4,5-trimethylnon-2-enoic acid.

Molecular Properties

Compound Name4,4,5-trimethylnon-2-enoic acid
PubChem CID54352664
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4,4,5-trimethylnon-2-enoic acid
SMILESCCCCC(C)C(C)(C)C=CC(=O)O
InChIInChI=1S/C12H22O2/c1-5-6-7-10(2)12(3,4)9-8-11(13)14/h8-10H,5-7H2,1-4H3,(H,13,14)
InChIKeyUGWGOFYBGRDXEC-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethylnon-2-enoic acid?
The IUPAC name of 4,4,5-trimethylnon-2-enoic acid (CID 54352664) is 4,4,5-trimethylnon-2-enoic acid.
What is the SMILES notation for 4,4,5-trimethylnon-2-enoic acid?
The canonical SMILES for 4,4,5-trimethylnon-2-enoic acid is CCCCC(C)C(C)(C)C=CC(=O)O.
What is the InChIKey of 4,4,5-trimethylnon-2-enoic acid?
The InChIKey is UGWGOFYBGRDXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-6-7-10(2)12(3,4)9-8-11(13)14/h8-10H,5-7H2,1-4H3,(H,13,14).
What are the key properties of 4,4,5-trimethylnon-2-enoic acid?
4,4,5-trimethylnon-2-enoic acid has a molecular weight of 198.31 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethylnon-2-enoic acid is sourced from PubChem (CID 54352664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).