2,3,5,5-tetramethylhex-2-enoic acid

C10H18O2 — CID 131136354

IUPAC2,3,5,5-tetramethylhex-2-enoic acid
SMILESCC(CC(C)(C)C)=C(C)C(=O)O
InChIInChI=1S/C10H18O2/c1-7(6-10(3,4)5)8(2)9(11)12/h6H2,1-5H3,(H,11,12)
InChIKeyHKAPHQUMGDEOOD-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.84
Rot. Bonds2

About 2,3,5,5-tetramethylhex-2-enoic acid

2,3,5,5-tetramethylhex-2-enoic acid (PubChem CID 131136354) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2,3,5,5-tetramethylhex-2-enoic acid.

Molecular Properties

Compound Name2,3,5,5-tetramethylhex-2-enoic acid
PubChem CID131136354
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2,3,5,5-tetramethylhex-2-enoic acid
SMILESCC(CC(C)(C)C)=C(C)C(=O)O
InChIInChI=1S/C10H18O2/c1-7(6-10(3,4)5)8(2)9(11)12/h6H2,1-5H3,(H,11,12)
InChIKeyHKAPHQUMGDEOOD-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.84
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 2,3,5,5-tetramethylhex-2-enoic acid?
The IUPAC name of 2,3,5,5-tetramethylhex-2-enoic acid (CID 131136354) is 2,3,5,5-tetramethylhex-2-enoic acid.
What is the SMILES notation for 2,3,5,5-tetramethylhex-2-enoic acid?
The canonical SMILES for 2,3,5,5-tetramethylhex-2-enoic acid is CC(CC(C)(C)C)=C(C)C(=O)O.
What is the InChIKey of 2,3,5,5-tetramethylhex-2-enoic acid?
The InChIKey is HKAPHQUMGDEOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-7(6-10(3,4)5)8(2)9(11)12/h6H2,1-5H3,(H,11,12).
What are the key properties of 2,3,5,5-tetramethylhex-2-enoic acid?
2,3,5,5-tetramethylhex-2-enoic acid has a molecular weight of 170.25 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,5-tetramethylhex-2-enoic acid is sourced from PubChem (CID 131136354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).