3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate

C14H22O4 — CID 10264296

IUPAC3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate
SMILESC=C1CCCC1C(C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22O4/c1-9-7-6-8-10(9)11(12(15)17-5)13(16)18-14(2,3)4/h10-11H,1,6-8H2,2-5H3
InChIKeyFBRXKUWDSNOIQA-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.47
Rot. Bonds3

About 3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate

3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate (PubChem CID 10264296) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate
PubChem CID10264296
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate
SMILESC=C1CCCC1C(C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22O4/c1-9-7-6-8-10(9)11(12(15)17-5)13(16)18-14(2,3)4/h10-11H,1,6-8H2,2-5H3
InChIKeyFBRXKUWDSNOIQA-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(2E)-2-ethylidenecyclopentyl]propanedioate
CID 12815449
dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate
CID 101252354
methyl (2S)-2-methyl-6-methylidenecyclohexane-1-carboxylate
CID 10899080
methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(2-methylidenecyclopentyl)-3-oxopropanoate
CID 10340168
dimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate
CID 102585312
methyl 2-methylidenecyclopentane-1-carboxylate
CID 557112
tert-butyl 2-(cyclobutylamino)propanoate
CID 66339057
tert-butyl (2S)-2-(cyclobutylamino)propanoate
CID 57051933
ditert-butyl methyl methanetricarboxylate
CID 45278404
tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate
CID 11218403
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639
ethane;1-methylidene-2-propan-2-ylcyclopentane
CID 142862595

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate (CID 10264296) is 3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate is C=C1CCCC1C(C(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate?
The InChIKey is FBRXKUWDSNOIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-9-7-6-8-10(9)11(12(15)17-5)13(16)18-14(2,3)4/h10-11H,1,6-8H2,2-5H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate?
3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate is sourced from PubChem (CID 10264296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).