(1S,5S)-1,2-dimethyl-5-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopent-2-ene-1-carbaldehyde

C13H20O3 — CID 134895225

IUPAC(1S,5S)-1,2-dimethyl-5-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopent-2-ene-1-carbaldehyde
SMILESCC1=CC[C@@H](CC2(C)OCCO2)[C@]1(C)C=O
InChIInChI=1S/C13H20O3/c1-10-4-5-11(12(10,2)9-14)8-13(3)15-6-7-16-13/h4,9,11H,5-8H2,1-3H3/t11-,12+/m0/s1
InChIKeyIBVRGNNJMZBNRZ-NWDGAFQWSA-N
MW224.30 g/mol
LogP2.31
Rot. Bonds3

About (1S,5S)-1,2-dimethyl-5-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopent-2-ene-1-carbaldehyde

(1S,5S)-1,2-dimethyl-5-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopent-2-ene-1-carbaldehyde (PubChem CID 134895225) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1S,5S)-1,2-dimethyl-5-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopent-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,5S)-1,2-dimethyl-5-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopent-2-ene-1-carbaldehyde
PubChem CID134895225
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(1S,5S)-1,2-dimethyl-5-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopent-2-ene-1-carbaldehyde
SMILESCC1=CC[C@@H](CC2(C)OCCO2)[C@]1(C)C=O
InChIInChI=1S/C13H20O3/c1-10-4-5-11(12(10,2)9-14)8-13(3)15-6-7-16-13/h4,9,11H,5-8H2,1-3H3/t11-,12+/m0/s1
InChIKeyIBVRGNNJMZBNRZ-NWDGAFQWSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1S,5S)-1,2-dimethyl-5-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopent-2-ene-1-carbaldehyde?
The IUPAC name of (1S,5S)-1,2-dimethyl-5-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopent-2-ene-1-carbaldehyde (CID 134895225) is (1S,5S)-1,2-dimethyl-5-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopent-2-ene-1-carbaldehyde.
What is the SMILES notation for (1S,5S)-1,2-dimethyl-5-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopent-2-ene-1-carbaldehyde?
The canonical SMILES for (1S,5S)-1,2-dimethyl-5-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopent-2-ene-1-carbaldehyde is CC1=CC[C@@H](CC2(C)OCCO2)[C@]1(C)C=O.
What is the InChIKey of (1S,5S)-1,2-dimethyl-5-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopent-2-ene-1-carbaldehyde?
The InChIKey is IBVRGNNJMZBNRZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H20O3/c1-10-4-5-11(12(10,2)9-14)8-13(3)15-6-7-16-13/h4,9,11H,5-8H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (1S,5S)-1,2-dimethyl-5-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopent-2-ene-1-carbaldehyde?
(1S,5S)-1,2-dimethyl-5-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopent-2-ene-1-carbaldehyde has a molecular weight of 224.30 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,2-dimethyl-5-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopent-2-ene-1-carbaldehyde is sourced from PubChem (CID 134895225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).