3-(4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl)propanal

C10H14O3 — CID 86217735

IUPAC3-(4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl)propanal
SMILESC=C1OC(=O)C(CCC=O)C1(C)C
InChIInChI=1S/C10H14O3/c1-7-10(2,3)8(5-4-6-11)9(12)13-7/h6,8H,1,4-5H2,2-3H3
InChIKeyMYCYKNORCCKJGJ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.68
Rot. Bonds3

About 3-(4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl)propanal

3-(4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl)propanal (PubChem CID 86217735) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl)propanal.

Molecular Properties

Compound Name3-(4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl)propanal
PubChem CID86217735
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-(4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl)propanal
SMILESC=C1OC(=O)C(CCC=O)C1(C)C
InChIInChI=1S/C10H14O3/c1-7-10(2,3)8(5-4-6-11)9(12)13-7/h6,8H,1,4-5H2,2-3H3
InChIKeyMYCYKNORCCKJGJ-UHFFFAOYSA-N
XLogP1.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.68
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 3-(4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl)propanal?
The IUPAC name of 3-(4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl)propanal (CID 86217735) is 3-(4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl)propanal.
What is the SMILES notation for 3-(4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl)propanal?
The canonical SMILES for 3-(4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl)propanal is C=C1OC(=O)C(CCC=O)C1(C)C.
What is the InChIKey of 3-(4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl)propanal?
The InChIKey is MYCYKNORCCKJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7-10(2,3)8(5-4-6-11)9(12)13-7/h6,8H,1,4-5H2,2-3H3.
What are the key properties of 3-(4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl)propanal?
3-(4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl)propanal has a molecular weight of 182.22 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-5-methylidene-2-oxooxolan-3-yl)propanal is sourced from PubChem (CID 86217735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).