methyl 3-[1-(2-propan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate

C13H20O4 — CID 57047008

IUPACmethyl 3-[1-(2-propan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
SMILESCOC(=O)C=CC1(C2(C(C)C)OCCO2)CC1
InChIInChI=1S/C13H20O4/c1-10(2)13(16-8-9-17-13)12(6-7-12)5-4-11(14)15-3/h4-5,10H,6-9H2,1-3H3
InChIKeyVZNKARVMYTUMET-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.89
Rot. Bonds4

About methyl 3-[1-(2-propan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate

methyl 3-[1-(2-propan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate (PubChem CID 57047008) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 3-[1-(2-propan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-propan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
PubChem CID57047008
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl 3-[1-(2-propan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
SMILESCOC(=O)C=CC1(C2(C(C)C)OCCO2)CC1
InChIInChI=1S/C13H20O4/c1-10(2)13(16-8-9-17-13)12(6-7-12)5-4-11(14)15-3/h4-5,10H,6-9H2,1-3H3
InChIKeyVZNKARVMYTUMET-UHFFFAOYSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-enoate
CID 12164129
ethyl (E)-3-[(4S,5S)-4-methyl-2-oxo-5-propan-2-yl-1,3-dioxolan-4-yl]prop-2-enoate
CID 16088086
methyl (E)-3-[(2R,3R)-2-methyl-5,8-dioxaspiro[3.4]octan-3-yl]prop-2-enoate
CID 21605422
methyl (Z)-3-[(2R,3R)-2-methyl-5,8-dioxaspiro[3.4]octan-3-yl]prop-2-enoate
CID 21605423
ethyl (E)-3-[(4R,5R)-2-oxo-5-propan-2-yl-1,3-dioxolan-4-yl]prop-2-enoate
CID 49781842
Methyl 3-[1-(2-hexan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 57043094
Methyl 3-[1-(2-methyl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 57137664
Methyl 3-[1-(2-heptan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 57239598
methyl (E)-3-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 69650387
Methyl 3-[1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 69650390
methyl (E)-3-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 69650433
Methyl 3-[1-(2-propyl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate
CID 69650434

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-propan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate?
The IUPAC name of methyl 3-[1-(2-propan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate (CID 57047008) is methyl 3-[1-(2-propan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-(2-propan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-(2-propan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate is COC(=O)C=CC1(C2(C(C)C)OCCO2)CC1.
What is the InChIKey of methyl 3-[1-(2-propan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate?
The InChIKey is VZNKARVMYTUMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-10(2)13(16-8-9-17-13)12(6-7-12)5-4-11(14)15-3/h4-5,10H,6-9H2,1-3H3.
What are the key properties of methyl 3-[1-(2-propan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate?
methyl 3-[1-(2-propan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-propan-2-yl-1,3-dioxolan-2-yl)cyclopropyl]prop-2-enoate is sourced from PubChem (CID 57047008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).