3-acetyl-2-methyl-3-prop-2-enylhex-5-enoic acid

C12H18O3 — CID 23555180

IUPAC3-acetyl-2-methyl-3-prop-2-enylhex-5-enoic acid
SMILESC=CCC(CC=C)(C(C)=O)C(C)C(=O)O
InChIInChI=1S/C12H18O3/c1-5-7-12(8-6-2,10(4)13)9(3)11(14)15/h5-6,9H,1-2,7-8H2,3-4H3,(H,14,15)
InChIKeyPNGVFBGFYJAGPL-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.43
Rot. Bonds7

About 3-acetyl-2-methyl-3-prop-2-enylhex-5-enoic acid

3-acetyl-2-methyl-3-prop-2-enylhex-5-enoic acid (PubChem CID 23555180) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-acetyl-2-methyl-3-prop-2-enylhex-5-enoic acid.

Molecular Properties

Compound Name3-acetyl-2-methyl-3-prop-2-enylhex-5-enoic acid
PubChem CID23555180
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-acetyl-2-methyl-3-prop-2-enylhex-5-enoic acid
SMILESC=CCC(CC=C)(C(C)=O)C(C)C(=O)O
InChIInChI=1S/C12H18O3/c1-5-7-12(8-6-2,10(4)13)9(3)11(14)15/h5-6,9H,1-2,7-8H2,3-4H3,(H,14,15)
InChIKeyPNGVFBGFYJAGPL-UHFFFAOYSA-N
XLogP2.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methyl-3-prop-2-enylhex-5-enoic acid?
The IUPAC name of 3-acetyl-2-methyl-3-prop-2-enylhex-5-enoic acid (CID 23555180) is 3-acetyl-2-methyl-3-prop-2-enylhex-5-enoic acid.
What is the SMILES notation for 3-acetyl-2-methyl-3-prop-2-enylhex-5-enoic acid?
The canonical SMILES for 3-acetyl-2-methyl-3-prop-2-enylhex-5-enoic acid is C=CCC(CC=C)(C(C)=O)C(C)C(=O)O.
What is the InChIKey of 3-acetyl-2-methyl-3-prop-2-enylhex-5-enoic acid?
The InChIKey is PNGVFBGFYJAGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-7-12(8-6-2,10(4)13)9(3)11(14)15/h5-6,9H,1-2,7-8H2,3-4H3,(H,14,15).
What are the key properties of 3-acetyl-2-methyl-3-prop-2-enylhex-5-enoic acid?
3-acetyl-2-methyl-3-prop-2-enylhex-5-enoic acid has a molecular weight of 210.27 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methyl-3-prop-2-enylhex-5-enoic acid is sourced from PubChem (CID 23555180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).