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

C15H28O — CID 135073191

IUPAC(1S,2S,3R)-1-hexyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane
SMILESC=CC[C@@H]1[C@H](COC)[C@@]1(C)CCCCCC
InChIInChI=1S/C15H28O/c1-5-7-8-9-11-15(3)13(10-6-2)14(15)12-16-4/h6,13-14H,2,5,7-12H2,1,3-4H3/t13-,14+,15+/m1/s1
InChIKeyBIUBNGAPHQDYAJ-ILXRZTDVSA-N
MW224.39 g/mol
LogP4.43
Rot. Bonds9

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

(1S,2S,3R)-1-hexyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane (PubChem CID 135073191) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is (1S,2S,3R)-1-hexyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane.

Molecular Properties

Compound Name(1S,2S,3R)-1-hexyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane
PubChem CID135073191
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name(1S,2S,3R)-1-hexyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane
SMILESC=CC[C@@H]1[C@H](COC)[C@@]1(C)CCCCCC
InChIInChI=1S/C15H28O/c1-5-7-8-9-11-15(3)13(10-6-2)14(15)12-16-4/h6,13-14H,2,5,7-12H2,1,3-4H3/t13-,14+,15+/m1/s1
InChIKeyBIUBNGAPHQDYAJ-ILXRZTDVSA-N
XLogP4.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-1-hexyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane?
The IUPAC name of (1S,2S,3R)-1-hexyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane (CID 135073191) is (1S,2S,3R)-1-hexyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane.
What is the SMILES notation for (1S,2S,3R)-1-hexyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane?
The canonical SMILES for (1S,2S,3R)-1-hexyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane is C=CC[C@@H]1[C@H](COC)[C@@]1(C)CCCCCC.
What is the InChIKey of (1S,2S,3R)-1-hexyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane?
The InChIKey is BIUBNGAPHQDYAJ-ILXRZTDVSA-N. The full InChI is InChI=1S/C15H28O/c1-5-7-8-9-11-15(3)13(10-6-2)14(15)12-16-4/h6,13-14H,2,5,7-12H2,1,3-4H3/t13-,14+,15+/m1/s1.
What are the key properties of (1S,2S,3R)-1-hexyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane?
(1S,2S,3R)-1-hexyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane has a molecular weight of 224.39 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-1-hexyl-2-(methoxymethyl)-1-methyl-3-prop-2-enylcyclopropane is sourced from PubChem (CID 135073191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).