4-ethyl-4-methyloct-2-enoic acid

C11H20O2 — CID 87928724

IUPAC4-ethyl-4-methyloct-2-enoic acid
SMILESCCCCC(C)(C=CC(=O)O)CC
InChIInChI=1S/C11H20O2/c1-4-6-8-11(3,5-2)9-7-10(12)13/h7,9H,4-6,8H2,1-3H3,(H,12,13)
InChIKeyBAVGGHNIYAJLIP-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.23
Rot. Bonds6

About 4-ethyl-4-methyloct-2-enoic acid

4-ethyl-4-methyloct-2-enoic acid (PubChem CID 87928724) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 4-ethyl-4-methyloct-2-enoic acid.

Molecular Properties

Compound Name4-ethyl-4-methyloct-2-enoic acid
PubChem CID87928724
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name4-ethyl-4-methyloct-2-enoic acid
SMILESCCCCC(C)(C=CC(=O)O)CC
InChIInChI=1S/C11H20O2/c1-4-6-8-11(3,5-2)9-7-10(12)13/h7,9H,4-6,8H2,1-3H3,(H,12,13)
InChIKeyBAVGGHNIYAJLIP-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.23
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-ethyl-4-methyloct-2-enoic acid?
The IUPAC name of 4-ethyl-4-methyloct-2-enoic acid (CID 87928724) is 4-ethyl-4-methyloct-2-enoic acid.
What is the SMILES notation for 4-ethyl-4-methyloct-2-enoic acid?
The canonical SMILES for 4-ethyl-4-methyloct-2-enoic acid is CCCCC(C)(C=CC(=O)O)CC.
What is the InChIKey of 4-ethyl-4-methyloct-2-enoic acid?
The InChIKey is BAVGGHNIYAJLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-8-11(3,5-2)9-7-10(12)13/h7,9H,4-6,8H2,1-3H3,(H,12,13).
What are the key properties of 4-ethyl-4-methyloct-2-enoic acid?
4-ethyl-4-methyloct-2-enoic acid has a molecular weight of 184.28 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methyloct-2-enoic acid is sourced from PubChem (CID 87928724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).