4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoic acid

C15H24O3 — CID 14707064

IUPAC4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoic acid
SMILESC=C(CCC(=O)O)[C@H]1CC(C)(C)[C@@H]1CCC(C)=O
InChIInChI=1S/C15H24O3/c1-10(5-8-14(17)18)12-9-15(3,4)13(12)7-6-11(2)16/h12-13H,1,5-9H2,2-4H3,(H,17,18)/t12-,13-/m1/s1
InChIKeyVGNFSHPHIKPNED-CHWSQXEVSA-N
MW252.35 g/mol
LogP3.44
Rot. Bonds7

About 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoic acid

4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoic acid (PubChem CID 14707064) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoic acid.

Molecular Properties

Compound Name4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoic acid
PubChem CID14707064
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoic acid
SMILESC=C(CCC(=O)O)[C@H]1CC(C)(C)[C@@H]1CCC(C)=O
InChIInChI=1S/C15H24O3/c1-10(5-8-14(17)18)12-9-15(3,4)13(12)7-6-11(2)16/h12-13H,1,5-9H2,2-4H3,(H,17,18)/t12-,13-/m1/s1
InChIKeyVGNFSHPHIKPNED-CHWSQXEVSA-N
XLogP3.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.44
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 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoic acid?
The IUPAC name of 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoic acid (CID 14707064) is 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoic acid.
What is the SMILES notation for 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoic acid?
The canonical SMILES for 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoic acid is C=C(CCC(=O)O)[C@H]1CC(C)(C)[C@@H]1CCC(C)=O.
What is the InChIKey of 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoic acid?
The InChIKey is VGNFSHPHIKPNED-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(5-8-14(17)18)12-9-15(3,4)13(12)7-6-11(2)16/h12-13H,1,5-9H2,2-4H3,(H,17,18)/t12-,13-/m1/s1.
What are the key properties of 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoic acid?
4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoic acid has a molecular weight of 252.35 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoic acid is sourced from PubChem (CID 14707064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).