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

C16H26O3 — CID 15699320

IUPACmethyl 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoate
SMILESC=C(CCC(=O)OC)[C@H]1CC(C)(C)[C@@H]1CCC(C)=O
InChIInChI=1S/C16H26O3/c1-11(6-9-15(18)19-5)13-10-16(3,4)14(13)8-7-12(2)17/h13-14H,1,6-10H2,2-5H3/t13-,14-/m1/s1
InChIKeyYYOBSKGBCIIJSK-ZIAGYGMSSA-N
MW266.38 g/mol
LogP3.53
Rot. Bonds7

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

methyl 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoate (PubChem CID 15699320) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoate
PubChem CID15699320
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoate
SMILESC=C(CCC(=O)OC)[C@H]1CC(C)(C)[C@@H]1CCC(C)=O
InChIInChI=1S/C16H26O3/c1-11(6-9-15(18)19-5)13-10-16(3,4)14(13)8-7-12(2)17/h13-14H,1,6-10H2,2-5H3/t13-,14-/m1/s1
InChIKeyYYOBSKGBCIIJSK-ZIAGYGMSSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoate with MolForge

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Related Compounds

Dihydrobuddledin A
CID 10588681
4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate
CID 57403343
[5-[(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate
CID 25209927
4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate
CID 14682851
4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoic acid
CID 14707064
[(2R)-5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-5-oxopentan-2-yl] acetate
CID 162853312
[(1R,5S,6S,9R,10S)-5-methoxy-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate
CID 162924544
[5-[(1S,6R,9R,10R)-6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl]-2-methyl-5-oxopentan-2-yl] acetate
CID 162962394
4-[(1R,2S)-2-[(3S)-3-hydroxybutyl]-3,3-dimethylcyclobutyl]pent-4-enoic acid
CID 162982466
2-[(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethyl 3-methylbutanoate
CID 163034239
Rxfmeouuwjybld-wcbmzhexsa-
CID 10820996
4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl (9Z,12Z)-octadeca-9,12-dienoate
CID 56931568

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoate?
The IUPAC name of methyl 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoate (CID 15699320) is methyl 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoate.
What is the SMILES notation for methyl 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoate?
The canonical SMILES for methyl 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoate is C=C(CCC(=O)OC)[C@H]1CC(C)(C)[C@@H]1CCC(C)=O.
What is the InChIKey of methyl 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoate?
The InChIKey is YYOBSKGBCIIJSK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H26O3/c1-11(6-9-15(18)19-5)13-10-16(3,4)14(13)8-7-12(2)17/h13-14H,1,6-10H2,2-5H3/t13-,14-/m1/s1.
What are the key properties of methyl 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoate?
methyl 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoate has a molecular weight of 266.38 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enoate is sourced from PubChem (CID 15699320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).