(1S,2S,3R)-1-butyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane

C13H24O — CID 135084237

IUPAC(1S,2S,3R)-1-butyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane
SMILESC=CC[C@@H]1[C@H](COC)[C@@]1(C)CCCC
InChIInChI=1S/C13H24O/c1-5-7-9-13(3)11(8-6-2)12(13)10-14-4/h6,11-12H,2,5,7-10H2,1,3-4H3/t11-,12+,13+/m1/s1
InChIKeyAPEVFLPIVXOJHH-AGIUHOORSA-N
MW196.33 g/mol
LogP3.65
Rot. Bonds7

About (1S,2S,3R)-1-butyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane

(1S,2S,3R)-1-butyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane (PubChem CID 135084237) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (1S,2S,3R)-1-butyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane.

Molecular Properties

Compound Name(1S,2S,3R)-1-butyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane
PubChem CID135084237
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(1S,2S,3R)-1-butyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane
SMILESC=CC[C@@H]1[C@H](COC)[C@@]1(C)CCCC
InChIInChI=1S/C13H24O/c1-5-7-9-13(3)11(8-6-2)12(13)10-14-4/h6,11-12H,2,5,7-10H2,1,3-4H3/t11-,12+,13+/m1/s1
InChIKeyAPEVFLPIVXOJHH-AGIUHOORSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-1-butyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane?
The IUPAC name of (1S,2S,3R)-1-butyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane (CID 135084237) is (1S,2S,3R)-1-butyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane.
What is the SMILES notation for (1S,2S,3R)-1-butyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane?
The canonical SMILES for (1S,2S,3R)-1-butyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane is C=CC[C@@H]1[C@H](COC)[C@@]1(C)CCCC.
What is the InChIKey of (1S,2S,3R)-1-butyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane?
The InChIKey is APEVFLPIVXOJHH-AGIUHOORSA-N. The full InChI is InChI=1S/C13H24O/c1-5-7-9-13(3)11(8-6-2)12(13)10-14-4/h6,11-12H,2,5,7-10H2,1,3-4H3/t11-,12+,13+/m1/s1.
What are the key properties of (1S,2S,3R)-1-butyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane?
(1S,2S,3R)-1-butyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane has a molecular weight of 196.33 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-1-butyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane is sourced from PubChem (CID 135084237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).