methyl 1-(2-pentyl-1,3-dioxol-2-yl)cyclopropane-1-carboxylate

C13H20O4 — CID 141007691

IUPACmethyl 1-(2-pentyl-1,3-dioxol-2-yl)cyclopropane-1-carboxylate
SMILESCCCCCC1(C2(C(=O)OC)CC2)OC=CO1
InChIInChI=1S/C13H20O4/c1-3-4-5-6-13(16-9-10-17-13)12(7-8-12)11(14)15-2/h9-10H,3-8H2,1-2H3
InChIKeyNYSZJLOSMXGOKB-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.73
Rot. Bonds6

About methyl 1-(2-pentyl-1,3-dioxol-2-yl)cyclopropane-1-carboxylate

methyl 1-(2-pentyl-1,3-dioxol-2-yl)cyclopropane-1-carboxylate (PubChem CID 141007691) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 1-(2-pentyl-1,3-dioxol-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-pentyl-1,3-dioxol-2-yl)cyclopropane-1-carboxylate
PubChem CID141007691
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl 1-(2-pentyl-1,3-dioxol-2-yl)cyclopropane-1-carboxylate
SMILESCCCCCC1(C2(C(=O)OC)CC2)OC=CO1
InChIInChI=1S/C13H20O4/c1-3-4-5-6-13(16-9-10-17-13)12(7-8-12)11(14)15-2/h9-10H,3-8H2,1-2H3
InChIKeyNYSZJLOSMXGOKB-UHFFFAOYSA-N
XLogP2.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-pentyl-1,3-dioxolan-2-yl)cyclopropane-1-carboxylic acid
CID 22042438
methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate
CID 19956456
methyl (2S)-2-tetradecylthiirane-2-carboxylate
CID 129387696
2-heptyl-2-octyl-1,3-dioxole
CID 141318565
methyl 2-hexylpyrrolidine-2-carboxylate
CID 123305776
methyl 2-butyloxirane-2-carboxylate
CID 18471262
3-[1-(2-butyl-1,3-dioxol-2-yl)cyclopropyl]propan-1-ol
CID 141007685
methyl 4-[3-(2-methyl-1,3-dioxol-2-yl)propyl]bicyclo[2.2.2]octane-1-carboxylate
CID 141090842
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
methane;methyl 2-(2-nonyl-1,3-dioxolan-2-yl)acetate
CID 167660733
methyl 3-methyl-3-pentyloxirane-2-carboxylate
CID 80558710
methyl 1-propylcyclobutane-1-carboxylate
CID 69380883

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-pentyl-1,3-dioxol-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(2-pentyl-1,3-dioxol-2-yl)cyclopropane-1-carboxylate (CID 141007691) is methyl 1-(2-pentyl-1,3-dioxol-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-pentyl-1,3-dioxol-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(2-pentyl-1,3-dioxol-2-yl)cyclopropane-1-carboxylate is CCCCCC1(C2(C(=O)OC)CC2)OC=CO1.
What is the InChIKey of methyl 1-(2-pentyl-1,3-dioxol-2-yl)cyclopropane-1-carboxylate?
The InChIKey is NYSZJLOSMXGOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-4-5-6-13(16-9-10-17-13)12(7-8-12)11(14)15-2/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 1-(2-pentyl-1,3-dioxol-2-yl)cyclopropane-1-carboxylate?
methyl 1-(2-pentyl-1,3-dioxol-2-yl)cyclopropane-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-pentyl-1,3-dioxol-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 141007691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).