(1S)-2,2-dimethylcyclopropane-1-carbaldehyde

C6H10O — CID 54148161

IUPAC(1S)-2,2-dimethylcyclopropane-1-carbaldehyde
SMILESCC1(C)C[C@@H]1C=O
InChIInChI=1S/C6H10O/c1-6(2)3-5(6)4-7/h4-5H,3H2,1-2H3/t5-/m1/s1
InChIKeyPQTDYOQEPYGGHF-RXMQYKEDSA-N
MW98.14 g/mol
LogP1.23
Rot. Bonds1

About (1S)-2,2-dimethylcyclopropane-1-carbaldehyde

(1S)-2,2-dimethylcyclopropane-1-carbaldehyde (PubChem CID 54148161) has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its IUPAC name is (1S)-2,2-dimethylcyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name(1S)-2,2-dimethylcyclopropane-1-carbaldehyde
PubChem CID54148161
Molecular FormulaC6H10O
Molecular Weight98.14 g/mol
Exact Mass98.07
IUPAC Name(1S)-2,2-dimethylcyclopropane-1-carbaldehyde
SMILESCC1(C)C[C@@H]1C=O
InChIInChI=1S/C6H10O/c1-6(2)3-5(6)4-7/h4-5H,3H2,1-2H3/t5-/m1/s1
InChIKeyPQTDYOQEPYGGHF-RXMQYKEDSA-N
XLogP1.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.14
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dimethylcyclopropane-1-carbaldehyde?
The IUPAC name of (1S)-2,2-dimethylcyclopropane-1-carbaldehyde (CID 54148161) is (1S)-2,2-dimethylcyclopropane-1-carbaldehyde.
What is the SMILES notation for (1S)-2,2-dimethylcyclopropane-1-carbaldehyde?
The canonical SMILES for (1S)-2,2-dimethylcyclopropane-1-carbaldehyde is CC1(C)C[C@@H]1C=O.
What is the InChIKey of (1S)-2,2-dimethylcyclopropane-1-carbaldehyde?
The InChIKey is PQTDYOQEPYGGHF-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H10O/c1-6(2)3-5(6)4-7/h4-5H,3H2,1-2H3/t5-/m1/s1.
What are the key properties of (1S)-2,2-dimethylcyclopropane-1-carbaldehyde?
(1S)-2,2-dimethylcyclopropane-1-carbaldehyde has a molecular weight of 98.14 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dimethylcyclopropane-1-carbaldehyde is sourced from PubChem (CID 54148161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).