1,3-diethyl-2-hydroxy-4-propylcyclobutane-1-carbaldehyde

C12H22O2 — CID 121000745

IUPAC1,3-diethyl-2-hydroxy-4-propylcyclobutane-1-carbaldehyde
SMILESCCCC1C(CC)C(O)C1(C=O)CC
InChIInChI=1S/C12H22O2/c1-4-7-10-9(5-2)11(14)12(10,6-3)8-13/h8-11,14H,4-7H2,1-3H3
InChIKeyOVBNNLGNASMPRH-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.40
Rot. Bonds5

About 1,3-diethyl-2-hydroxy-4-propylcyclobutane-1-carbaldehyde

1,3-diethyl-2-hydroxy-4-propylcyclobutane-1-carbaldehyde (PubChem CID 121000745) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1,3-diethyl-2-hydroxy-4-propylcyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name1,3-diethyl-2-hydroxy-4-propylcyclobutane-1-carbaldehyde
PubChem CID121000745
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1,3-diethyl-2-hydroxy-4-propylcyclobutane-1-carbaldehyde
SMILESCCCC1C(CC)C(O)C1(C=O)CC
InChIInChI=1S/C12H22O2/c1-4-7-10-9(5-2)11(14)12(10,6-3)8-13/h8-11,14H,4-7H2,1-3H3
InChIKeyOVBNNLGNASMPRH-UHFFFAOYSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
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 1,3-diethyl-2-hydroxy-4-propylcyclobutane-1-carbaldehyde?
The IUPAC name of 1,3-diethyl-2-hydroxy-4-propylcyclobutane-1-carbaldehyde (CID 121000745) is 1,3-diethyl-2-hydroxy-4-propylcyclobutane-1-carbaldehyde.
What is the SMILES notation for 1,3-diethyl-2-hydroxy-4-propylcyclobutane-1-carbaldehyde?
The canonical SMILES for 1,3-diethyl-2-hydroxy-4-propylcyclobutane-1-carbaldehyde is CCCC1C(CC)C(O)C1(C=O)CC.
What is the InChIKey of 1,3-diethyl-2-hydroxy-4-propylcyclobutane-1-carbaldehyde?
The InChIKey is OVBNNLGNASMPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-7-10-9(5-2)11(14)12(10,6-3)8-13/h8-11,14H,4-7H2,1-3H3.
What are the key properties of 1,3-diethyl-2-hydroxy-4-propylcyclobutane-1-carbaldehyde?
1,3-diethyl-2-hydroxy-4-propylcyclobutane-1-carbaldehyde has a molecular weight of 198.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-hydroxy-4-propylcyclobutane-1-carbaldehyde is sourced from PubChem (CID 121000745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).