(2S)-2-[2-(2-but-3-enylcyclopentyl)oxy-2-oxoethyl]-3,3-dimethylbutanoic acid

C17H28O4 — CID 58158064

IUPAC(2S)-2-[2-(2-but-3-enylcyclopentyl)oxy-2-oxoethyl]-3,3-dimethylbutanoic acid
SMILESC=CCCC1CCCC1OC(=O)C[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C17H28O4/c1-5-6-8-12-9-7-10-14(12)21-15(18)11-13(16(19)20)17(2,3)4/h5,12-14H,1,6-11H2,2-4H3,(H,19,20)/t12?,13-,14?/m1/s1
InChIKeyLGJPELCJDODGCM-ROKHWSDSSA-N
MW296.41 g/mol
LogP3.80
Rot. Bonds7

About (2S)-2-[2-(2-but-3-enylcyclopentyl)oxy-2-oxoethyl]-3,3-dimethylbutanoic acid

(2S)-2-[2-(2-but-3-enylcyclopentyl)oxy-2-oxoethyl]-3,3-dimethylbutanoic acid (PubChem CID 58158064) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2S)-2-[2-(2-but-3-enylcyclopentyl)oxy-2-oxoethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(2-but-3-enylcyclopentyl)oxy-2-oxoethyl]-3,3-dimethylbutanoic acid
PubChem CID58158064
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(2S)-2-[2-(2-but-3-enylcyclopentyl)oxy-2-oxoethyl]-3,3-dimethylbutanoic acid
SMILESC=CCCC1CCCC1OC(=O)C[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C17H28O4/c1-5-6-8-12-9-7-10-14(12)21-15(18)11-13(16(19)20)17(2,3)4/h5,12-14H,1,6-11H2,2-4H3,(H,19,20)/t12?,13-,14?/m1/s1
InChIKeyLGJPELCJDODGCM-ROKHWSDSSA-N
XLogP3.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S)-2-[2-(2-but-3-enylcyclopentyl)oxy-2-oxoethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[2-(2-but-3-enylcyclopentyl)oxy-2-oxoethyl]-3,3-dimethylbutanoic acid (CID 58158064) is (2S)-2-[2-(2-but-3-enylcyclopentyl)oxy-2-oxoethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(2-but-3-enylcyclopentyl)oxy-2-oxoethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(2-but-3-enylcyclopentyl)oxy-2-oxoethyl]-3,3-dimethylbutanoic acid is C=CCCC1CCCC1OC(=O)C[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[2-(2-but-3-enylcyclopentyl)oxy-2-oxoethyl]-3,3-dimethylbutanoic acid?
The InChIKey is LGJPELCJDODGCM-ROKHWSDSSA-N. The full InChI is InChI=1S/C17H28O4/c1-5-6-8-12-9-7-10-14(12)21-15(18)11-13(16(19)20)17(2,3)4/h5,12-14H,1,6-11H2,2-4H3,(H,19,20)/t12?,13-,14?/m1/s1.
What are the key properties of (2S)-2-[2-(2-but-3-enylcyclopentyl)oxy-2-oxoethyl]-3,3-dimethylbutanoic acid?
(2S)-2-[2-(2-but-3-enylcyclopentyl)oxy-2-oxoethyl]-3,3-dimethylbutanoic acid has a molecular weight of 296.41 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-but-3-enylcyclopentyl)oxy-2-oxoethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 58158064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).