4-ethyl-4-methylnon-2-enoic acid

C12H22O2 — CID 87995110

IUPAC4-ethyl-4-methylnon-2-enoic acid
SMILESCCCCCC(C)(C=CC(=O)O)CC
InChIInChI=1S/C12H22O2/c1-4-6-7-9-12(3,5-2)10-8-11(13)14/h8,10H,4-7,9H2,1-3H3,(H,13,14)
InChIKeyPJWZUPQWQCSCMO-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.62
Rot. Bonds7

About 4-ethyl-4-methylnon-2-enoic acid

4-ethyl-4-methylnon-2-enoic acid (PubChem CID 87995110) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-ethyl-4-methylnon-2-enoic acid.

Molecular Properties

Compound Name4-ethyl-4-methylnon-2-enoic acid
PubChem CID87995110
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4-ethyl-4-methylnon-2-enoic acid
SMILESCCCCCC(C)(C=CC(=O)O)CC
InChIInChI=1S/C12H22O2/c1-4-6-7-9-12(3,5-2)10-8-11(13)14/h8,10H,4-7,9H2,1-3H3,(H,13,14)
InChIKeyPJWZUPQWQCSCMO-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-methylnon-2-enoic acid?
The IUPAC name of 4-ethyl-4-methylnon-2-enoic acid (CID 87995110) is 4-ethyl-4-methylnon-2-enoic acid.
What is the SMILES notation for 4-ethyl-4-methylnon-2-enoic acid?
The canonical SMILES for 4-ethyl-4-methylnon-2-enoic acid is CCCCCC(C)(C=CC(=O)O)CC.
What is the InChIKey of 4-ethyl-4-methylnon-2-enoic acid?
The InChIKey is PJWZUPQWQCSCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-7-9-12(3,5-2)10-8-11(13)14/h8,10H,4-7,9H2,1-3H3,(H,13,14).
What are the key properties of 4-ethyl-4-methylnon-2-enoic acid?
4-ethyl-4-methylnon-2-enoic acid has a molecular weight of 198.31 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methylnon-2-enoic acid is sourced from PubChem (CID 87995110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).