dimethyl 2-[2-[(1S)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]ethyl]propanedioate

C16H26O4 — CID 164818449

IUPACdimethyl 2-[2-[(1S)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]ethyl]propanedioate
SMILESCOC(=O)C(CCC1CC2C[C@]2(C)C1(C)C)C(=O)OC
InChIInChI=1S/C16H26O4/c1-15(2)10(8-11-9-16(11,15)3)6-7-12(13(17)19-4)14(18)20-5/h10-12H,6-9H2,1-5H3/t10?,11?,16-/m0/s1
InChIKeyGJXSEPHGRABTLV-PRDDCLIZSA-N
MW282.38 g/mol
LogP2.80
Rot. Bonds5

About dimethyl 2-[2-[(1S)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]ethyl]propanedioate

dimethyl 2-[2-[(1S)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]ethyl]propanedioate (PubChem CID 164818449) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is dimethyl 2-[2-[(1S)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[(1S)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]ethyl]propanedioate
PubChem CID164818449
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namedimethyl 2-[2-[(1S)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]ethyl]propanedioate
SMILESCOC(=O)C(CCC1CC2C[C@]2(C)C1(C)C)C(=O)OC
InChIInChI=1S/C16H26O4/c1-15(2)10(8-11-9-16(11,15)3)6-7-12(13(17)19-4)14(18)20-5/h10-12H,6-9H2,1-5H3/t10?,11?,16-/m0/s1
InChIKeyGJXSEPHGRABTLV-PRDDCLIZSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methylidene-4-[(1S)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]butan-1-ol
CID 164818451
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
methyl 2-(2,2-dimethylcyclopropanecarbonyl)hexanoate
CID 107925571
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
1-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)ethanone
CID 70191080
3-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)butan-2-one
CID 20658904
dimethyl 2-[2-[(6R)-6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]propanedioate
CID 166647710
dimethyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]propanedioate
CID 75090382
[1-ethyl-2-[(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)methyl]cyclopropyl]methanol
CID 22096565
1-O-methyl 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-aminopropanedioate
CID 54348246
3-(2-hydroxyethyl)-1,2-dimethylbicyclo[3.1.0]hexan-2-ol
CID 130145039
dimethyl 2-dodecylpropanedioate
CID 158514957

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[(1S)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]ethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-[(1S)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]ethyl]propanedioate (CID 164818449) is dimethyl 2-[2-[(1S)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[(1S)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-[(1S)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]ethyl]propanedioate is COC(=O)C(CCC1CC2C[C@]2(C)C1(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-[(1S)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]ethyl]propanedioate?
The InChIKey is GJXSEPHGRABTLV-PRDDCLIZSA-N. The full InChI is InChI=1S/C16H26O4/c1-15(2)10(8-11-9-16(11,15)3)6-7-12(13(17)19-4)14(18)20-5/h10-12H,6-9H2,1-5H3/t10?,11?,16-/m0/s1.
What are the key properties of dimethyl 2-[2-[(1S)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]ethyl]propanedioate?
dimethyl 2-[2-[(1S)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]ethyl]propanedioate has a molecular weight of 282.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[(1S)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]ethyl]propanedioate is sourced from PubChem (CID 164818449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).