2,5-dimethyl-5-(oxolan-2-yl)oxolane-2-carbaldehyde

C11H18O3 — CID 130584721

IUPAC2,5-dimethyl-5-(oxolan-2-yl)oxolane-2-carbaldehyde
SMILESCC1(C=O)CCC(C)(C2CCCO2)O1
InChIInChI=1S/C11H18O3/c1-10(8-12)5-6-11(2,14-10)9-4-3-7-13-9/h8-9H,3-7H2,1-2H3
InChIKeyCBSRQIKMTPICHF-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.69
Rot. Bonds2

About 2,5-dimethyl-5-(oxolan-2-yl)oxolane-2-carbaldehyde

2,5-dimethyl-5-(oxolan-2-yl)oxolane-2-carbaldehyde (PubChem CID 130584721) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2,5-dimethyl-5-(oxolan-2-yl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-5-(oxolan-2-yl)oxolane-2-carbaldehyde
PubChem CID130584721
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2,5-dimethyl-5-(oxolan-2-yl)oxolane-2-carbaldehyde
SMILESCC1(C=O)CCC(C)(C2CCCO2)O1
InChIInChI=1S/C11H18O3/c1-10(8-12)5-6-11(2,14-10)9-4-3-7-13-9/h8-9H,3-7H2,1-2H3
InChIKeyCBSRQIKMTPICHF-UHFFFAOYSA-N
XLogP1.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-5-(oxolan-2-yl)oxolane-2-carbaldehyde?
The IUPAC name of 2,5-dimethyl-5-(oxolan-2-yl)oxolane-2-carbaldehyde (CID 130584721) is 2,5-dimethyl-5-(oxolan-2-yl)oxolane-2-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-5-(oxolan-2-yl)oxolane-2-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-5-(oxolan-2-yl)oxolane-2-carbaldehyde is CC1(C=O)CCC(C)(C2CCCO2)O1.
What is the InChIKey of 2,5-dimethyl-5-(oxolan-2-yl)oxolane-2-carbaldehyde?
The InChIKey is CBSRQIKMTPICHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-10(8-12)5-6-11(2,14-10)9-4-3-7-13-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 2,5-dimethyl-5-(oxolan-2-yl)oxolane-2-carbaldehyde?
2,5-dimethyl-5-(oxolan-2-yl)oxolane-2-carbaldehyde has a molecular weight of 198.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-5-(oxolan-2-yl)oxolane-2-carbaldehyde is sourced from PubChem (CID 130584721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).