5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid

C10H14O3 — CID 90749497

IUPAC5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid
SMILESC=C(C)CC(=O)C(C(=C)C)C(=O)O
InChIInChI=1S/C10H14O3/c1-6(2)5-8(11)9(7(3)4)10(12)13/h9H,1,3,5H2,2,4H3,(H,12,13)
InChIKeyCLORORNWUYNJJX-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.80
Rot. Bonds5

About 5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid

5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid (PubChem CID 90749497) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid.

Molecular Properties

Compound Name5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid
PubChem CID90749497
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid
SMILESC=C(C)CC(=O)C(C(=C)C)C(=O)O
InChIInChI=1S/C10H14O3/c1-6(2)5-8(11)9(7(3)4)10(12)13/h9H,1,3,5H2,2,4H3,(H,12,13)
InChIKeyCLORORNWUYNJJX-UHFFFAOYSA-N
XLogP1.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methoxycarbonyl-3-methylbut-3-enoic acid
CID 14024770
2,5,6-trimethylhept-1-en-4-one
CID 115780430
2-acetyl-3-oxobutanoic acid;hydrate
CID 162326533
2,5-dimethyloct-1-en-4-one
CID 115780450
5-amino-2,6,6-trimethylhept-1-en-4-one
CID 116611540
4-methyl-2-methylidenepent-4-enoic acid
CID 22011124
2-ethoxy-5-methylhex-5-en-3-one
CID 79178457
1-(ethylamino)-2,5-dimethylhex-5-en-3-one
CID 116565362
5-amino-8-methoxy-2-methyloct-1-en-4-one
CID 116593842
3-hydroxy-2,4-dimethylpent-4-enoic acid
CID 13152656
2,5-dimethylhexa-1,5-dien-3-one
CID 20789946
5-(aminomethyl)-2-methyloct-1-en-4-one
CID 116574621

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid?
The IUPAC name of 5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid (CID 90749497) is 5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid.
What is the SMILES notation for 5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid?
The canonical SMILES for 5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid is C=C(C)CC(=O)C(C(=C)C)C(=O)O.
What is the InChIKey of 5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid?
The InChIKey is CLORORNWUYNJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6(2)5-8(11)9(7(3)4)10(12)13/h9H,1,3,5H2,2,4H3,(H,12,13).
What are the key properties of 5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid?
5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid is sourced from PubChem (CID 90749497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).