(2S)-3,3-dimethyl-2-[2-oxo-2-[[(2S,3R)-2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl]oxy]ethyl]butanoic acid

C20H32O4 — CID 157168817

IUPAC(2S)-3,3-dimethyl-2-[2-oxo-2-[[(2S,3R)-2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl]oxy]ethyl]butanoic acid
SMILESC=CCCC[C@H]1C2CC(C2)C[C@H]1OC(=O)C[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C20H32O4/c1-5-6-7-8-15-14-9-13(10-14)11-17(15)24-18(21)12-16(19(22)23)20(2,3)4/h5,13-17H,1,6-12H2,2-4H3,(H,22,23)/t13?,14?,15-,16+,17+/m0/s1
InChIKeyXTLVUWSUTSAPEO-IRKLFDGPSA-N
MW336.47 g/mol
LogP4.44
Rot. Bonds8

About (2S)-3,3-dimethyl-2-[2-oxo-2-[[(2S,3R)-2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl]oxy]ethyl]butanoic acid

(2S)-3,3-dimethyl-2-[2-oxo-2-[[(2S,3R)-2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl]oxy]ethyl]butanoic acid (PubChem CID 157168817) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[2-oxo-2-[[(2S,3R)-2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl]oxy]ethyl]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[2-oxo-2-[[(2S,3R)-2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl]oxy]ethyl]butanoic acid
PubChem CID157168817
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(2S)-3,3-dimethyl-2-[2-oxo-2-[[(2S,3R)-2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl]oxy]ethyl]butanoic acid
SMILESC=CCCC[C@H]1C2CC(C2)C[C@H]1OC(=O)C[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C20H32O4/c1-5-6-7-8-15-14-9-13(10-14)11-17(15)24-18(21)12-16(19(22)23)20(2,3)4/h5,13-17H,1,6-12H2,2-4H3,(H,22,23)/t13?,14?,15-,16+,17+/m0/s1
InChIKeyXTLVUWSUTSAPEO-IRKLFDGPSA-N
XLogP4.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[2-oxo-2-[[(2S,3R)-2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl]oxy]ethyl]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[2-oxo-2-[[(2S,3R)-2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl]oxy]ethyl]butanoic acid (CID 157168817) is (2S)-3,3-dimethyl-2-[2-oxo-2-[[(2S,3R)-2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl]oxy]ethyl]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[2-oxo-2-[[(2S,3R)-2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl]oxy]ethyl]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[2-oxo-2-[[(2S,3R)-2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl]oxy]ethyl]butanoic acid is C=CCCC[C@H]1C2CC(C2)C[C@H]1OC(=O)C[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[2-oxo-2-[[(2S,3R)-2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl]oxy]ethyl]butanoic acid?
The InChIKey is XTLVUWSUTSAPEO-IRKLFDGPSA-N. The full InChI is InChI=1S/C20H32O4/c1-5-6-7-8-15-14-9-13(10-14)11-17(15)24-18(21)12-16(19(22)23)20(2,3)4/h5,13-17H,1,6-12H2,2-4H3,(H,22,23)/t13?,14?,15-,16+,17+/m0/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[2-oxo-2-[[(2S,3R)-2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl]oxy]ethyl]butanoic acid?
(2S)-3,3-dimethyl-2-[2-oxo-2-[[(2S,3R)-2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl]oxy]ethyl]butanoic acid has a molecular weight of 336.47 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[2-oxo-2-[[(2S,3R)-2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl]oxy]ethyl]butanoic acid is sourced from PubChem (CID 157168817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).