(4S)-2,2-diethyl-1,3-dioxolane-4-carbaldehyde

C8H14O3 — CID 11116318

IUPAC(4S)-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
SMILESCCC1(CC)OC[C@@H](C=O)O1
InChIInChI=1S/C8H14O3/c1-3-8(4-2)10-6-7(5-9)11-8/h5,7H,3-4,6H2,1-2H3/t7-/m1/s1
InChIKeyMQSCFVGTYTZEMA-SSDOTTSWSA-N
MW158.20 g/mol
LogP1.12
Rot. Bonds3

About (4S)-2,2-diethyl-1,3-dioxolane-4-carbaldehyde

(4S)-2,2-diethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 11116318) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is (4S)-2,2-diethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S)-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID11116318
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name(4S)-2,2-diethyl-1,3-dioxolane-4-carbaldehyde
SMILESCCC1(CC)OC[C@@H](C=O)O1
InChIInChI=1S/C8H14O3/c1-3-8(4-2)10-6-7(5-9)11-8/h5,7H,3-4,6H2,1-2H3/t7-/m1/s1
InChIKeyMQSCFVGTYTZEMA-SSDOTTSWSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.12
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 (4S)-2,2-diethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S)-2,2-diethyl-1,3-dioxolane-4-carbaldehyde (CID 11116318) is (4S)-2,2-diethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S)-2,2-diethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S)-2,2-diethyl-1,3-dioxolane-4-carbaldehyde is CCC1(CC)OC[C@@H](C=O)O1.
What is the InChIKey of (4S)-2,2-diethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is MQSCFVGTYTZEMA-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-8(4-2)10-6-7(5-9)11-8/h5,7H,3-4,6H2,1-2H3/t7-/m1/s1.
What are the key properties of (4S)-2,2-diethyl-1,3-dioxolane-4-carbaldehyde?
(4S)-2,2-diethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 158.20 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-diethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 11116318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).