3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid

C19H32O4 — CID 154411669

IUPAC3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid
SMILESCC(C)OC(=O)C(CC(=O)O)C1=CCCCCCCCCCC1
InChIInChI=1S/C19H32O4/c1-15(2)23-19(22)17(14-18(20)21)16-12-10-8-6-4-3-5-7-9-11-13-16/h12,15,17H,3-11,13-14H2,1-2H3,(H,20,21)
InChIKeyVKPOUAMAZQIARI-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.87
Rot. Bonds5

About 3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid

3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid (PubChem CID 154411669) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid.

Molecular Properties

Compound Name3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid
PubChem CID154411669
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid
SMILESCC(C)OC(=O)C(CC(=O)O)C1=CCCCCCCCCCC1
InChIInChI=1S/C19H32O4/c1-15(2)23-19(22)17(14-18(20)21)16-12-10-8-6-4-3-5-7-9-11-13-16/h12,15,17H,3-11,13-14H2,1-2H3,(H,20,21)
InChIKeyVKPOUAMAZQIARI-UHFFFAOYSA-N
XLogP4.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(cycloocten-1-yl)butanoic acid
CID 154246117
ethyl 2-(cyclohepten-1-yl)propanoate
CID 15353402
ethyl 2-[(1E)-cyclodecen-1-yl]propanoate
CID 15353405
ethyl 2-(cyclododecen-1-yl)propanoate
CID 57035955
4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid
CID 126444702
1-(cyclohexen-1-yl)ethyl methyl carbonate
CID 102371125
diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate
CID 11129313
propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate
CID 11310564
ethyl (2R)-3-(cyclohexen-1-yl)-2-hydroxybutanoate
CID 101090880
3-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid
CID 131916982
N-[(1R)-1-(cyclohexen-1-yl)-3-methyl-2-oxobutyl]-2-methylpropanamide
CID 176576543
1-(cycloocten-1-yl)-3-methylbutan-1-amine
CID 106652467

Frequently Asked Questions

What is the IUPAC name of 3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid?
The IUPAC name of 3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid (CID 154411669) is 3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid.
What is the SMILES notation for 3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid?
The canonical SMILES for 3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid is CC(C)OC(=O)C(CC(=O)O)C1=CCCCCCCCCCC1.
What is the InChIKey of 3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid?
The InChIKey is VKPOUAMAZQIARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-15(2)23-19(22)17(14-18(20)21)16-12-10-8-6-4-3-5-7-9-11-13-16/h12,15,17H,3-11,13-14H2,1-2H3,(H,20,21).
What are the key properties of 3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid?
3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid has a molecular weight of 324.46 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid is sourced from PubChem (CID 154411669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).