(1R,2S,3R)-2-ethenyl-3-(hydroxymethyl)-2-methylcyclobutane-1-carbaldehyde

C9H14O2 — CID 102285254

IUPAC(1R,2S,3R)-2-ethenyl-3-(hydroxymethyl)-2-methylcyclobutane-1-carbaldehyde
SMILESC=C[C@@]1(C)[C@H](CO)C[C@H]1C=O
InChIInChI=1S/C9H14O2/c1-3-9(2)7(5-10)4-8(9)6-11/h3,5,7-8,11H,1,4,6H2,2H3/t7-,8-,9+/m0/s1
InChIKeyCPHVAROGNXBJJP-XHNCKOQMSA-N
MW154.21 g/mol
LogP1.01
Rot. Bonds3

About (1R,2S,3R)-2-ethenyl-3-(hydroxymethyl)-2-methylcyclobutane-1-carbaldehyde

(1R,2S,3R)-2-ethenyl-3-(hydroxymethyl)-2-methylcyclobutane-1-carbaldehyde (PubChem CID 102285254) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (1R,2S,3R)-2-ethenyl-3-(hydroxymethyl)-2-methylcyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,3R)-2-ethenyl-3-(hydroxymethyl)-2-methylcyclobutane-1-carbaldehyde
PubChem CID102285254
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(1R,2S,3R)-2-ethenyl-3-(hydroxymethyl)-2-methylcyclobutane-1-carbaldehyde
SMILESC=C[C@@]1(C)[C@H](CO)C[C@H]1C=O
InChIInChI=1S/C9H14O2/c1-3-9(2)7(5-10)4-8(9)6-11/h3,5,7-8,11H,1,4,6H2,2H3/t7-,8-,9+/m0/s1
InChIKeyCPHVAROGNXBJJP-XHNCKOQMSA-N
XLogP1.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-2-ethenyl-3-(hydroxymethyl)-2-methylcyclobutane-1-carbaldehyde?
The IUPAC name of (1R,2S,3R)-2-ethenyl-3-(hydroxymethyl)-2-methylcyclobutane-1-carbaldehyde (CID 102285254) is (1R,2S,3R)-2-ethenyl-3-(hydroxymethyl)-2-methylcyclobutane-1-carbaldehyde.
What is the SMILES notation for (1R,2S,3R)-2-ethenyl-3-(hydroxymethyl)-2-methylcyclobutane-1-carbaldehyde?
The canonical SMILES for (1R,2S,3R)-2-ethenyl-3-(hydroxymethyl)-2-methylcyclobutane-1-carbaldehyde is C=C[C@@]1(C)[C@H](CO)C[C@H]1C=O.
What is the InChIKey of (1R,2S,3R)-2-ethenyl-3-(hydroxymethyl)-2-methylcyclobutane-1-carbaldehyde?
The InChIKey is CPHVAROGNXBJJP-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-9(2)7(5-10)4-8(9)6-11/h3,5,7-8,11H,1,4,6H2,2H3/t7-,8-,9+/m0/s1.
What are the key properties of (1R,2S,3R)-2-ethenyl-3-(hydroxymethyl)-2-methylcyclobutane-1-carbaldehyde?
(1R,2S,3R)-2-ethenyl-3-(hydroxymethyl)-2-methylcyclobutane-1-carbaldehyde has a molecular weight of 154.21 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-2-ethenyl-3-(hydroxymethyl)-2-methylcyclobutane-1-carbaldehyde is sourced from PubChem (CID 102285254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).