trans-(1S,2R)-2-butyl-1-methoxycyclopropane-1-carbaldehyde

C9H16O2 — CID 11789458

IUPACtrans-(1S,2R)-2-butyl-1-methoxycyclopropane-1-carbaldehyde
SMILESCCCC[C@@H]1C[C@]1(C=O)OC
InChIInChI=1S/C9H16O2/c1-3-4-5-8-6-9(8,7-10)11-2/h7-8H,3-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyLXHMZJDMPLYFKF-RKDXNWHRSA-N
MW156.22 g/mol
LogP1.78
Rot. Bonds5

About trans-(1S,2R)-2-butyl-1-methoxycyclopropane-1-carbaldehyde

trans-(1S,2R)-2-butyl-1-methoxycyclopropane-1-carbaldehyde (PubChem CID 11789458) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is trans-(1S,2R)-2-butyl-1-methoxycyclopropane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1S,2R)-2-butyl-1-methoxycyclopropane-1-carbaldehyde
PubChem CID11789458
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nametrans-(1S,2R)-2-butyl-1-methoxycyclopropane-1-carbaldehyde
SMILESCCCC[C@@H]1C[C@]1(C=O)OC
InChIInChI=1S/C9H16O2/c1-3-4-5-8-6-9(8,7-10)11-2/h7-8H,3-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyLXHMZJDMPLYFKF-RKDXNWHRSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-butyl-1-methoxycyclopropane-1-carbaldehyde?
The IUPAC name of trans-(1S,2R)-2-butyl-1-methoxycyclopropane-1-carbaldehyde (CID 11789458) is trans-(1S,2R)-2-butyl-1-methoxycyclopropane-1-carbaldehyde.
What is the SMILES notation for trans-(1S,2R)-2-butyl-1-methoxycyclopropane-1-carbaldehyde?
The canonical SMILES for trans-(1S,2R)-2-butyl-1-methoxycyclopropane-1-carbaldehyde is CCCC[C@@H]1C[C@]1(C=O)OC.
What is the InChIKey of trans-(1S,2R)-2-butyl-1-methoxycyclopropane-1-carbaldehyde?
The InChIKey is LXHMZJDMPLYFKF-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-4-5-8-6-9(8,7-10)11-2/h7-8H,3-6H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of trans-(1S,2R)-2-butyl-1-methoxycyclopropane-1-carbaldehyde?
trans-(1S,2R)-2-butyl-1-methoxycyclopropane-1-carbaldehyde has a molecular weight of 156.22 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-butyl-1-methoxycyclopropane-1-carbaldehyde is sourced from PubChem (CID 11789458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).