3-hydroxy-4,4-dipropylcyclobut-2-ene-1-carbaldehyde

C11H18O2 — CID 174458963

IUPAC3-hydroxy-4,4-dipropylcyclobut-2-ene-1-carbaldehyde
SMILESCCCC1(CCC)C(O)=CC1C=O
InChIInChI=1S/C11H18O2/c1-3-5-11(6-4-2)9(8-12)7-10(11)13/h7-9,13H,3-6H2,1-2H3
InChIKeyVGDMIKZWPRHACV-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.84
Rot. Bonds5

About 3-hydroxy-4,4-dipropylcyclobut-2-ene-1-carbaldehyde

3-hydroxy-4,4-dipropylcyclobut-2-ene-1-carbaldehyde (PubChem CID 174458963) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-hydroxy-4,4-dipropylcyclobut-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-4,4-dipropylcyclobut-2-ene-1-carbaldehyde
PubChem CID174458963
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-hydroxy-4,4-dipropylcyclobut-2-ene-1-carbaldehyde
SMILESCCCC1(CCC)C(O)=CC1C=O
InChIInChI=1S/C11H18O2/c1-3-5-11(6-4-2)9(8-12)7-10(11)13/h7-9,13H,3-6H2,1-2H3
InChIKeyVGDMIKZWPRHACV-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.84
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 3-hydroxy-4,4-dipropylcyclobut-2-ene-1-carbaldehyde?
The IUPAC name of 3-hydroxy-4,4-dipropylcyclobut-2-ene-1-carbaldehyde (CID 174458963) is 3-hydroxy-4,4-dipropylcyclobut-2-ene-1-carbaldehyde.
What is the SMILES notation for 3-hydroxy-4,4-dipropylcyclobut-2-ene-1-carbaldehyde?
The canonical SMILES for 3-hydroxy-4,4-dipropylcyclobut-2-ene-1-carbaldehyde is CCCC1(CCC)C(O)=CC1C=O.
What is the InChIKey of 3-hydroxy-4,4-dipropylcyclobut-2-ene-1-carbaldehyde?
The InChIKey is VGDMIKZWPRHACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-5-11(6-4-2)9(8-12)7-10(11)13/h7-9,13H,3-6H2,1-2H3.
What are the key properties of 3-hydroxy-4,4-dipropylcyclobut-2-ene-1-carbaldehyde?
3-hydroxy-4,4-dipropylcyclobut-2-ene-1-carbaldehyde has a molecular weight of 182.26 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,4-dipropylcyclobut-2-ene-1-carbaldehyde is sourced from PubChem (CID 174458963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).