(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane-4-carbaldehyde

C9H14O3 — CID 71726097

IUPAC(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane-4-carbaldehyde
SMILESC=C(C)[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C9H14O3/c1-6(2)8-7(5-10)11-9(3,4)12-8/h5,7-8H,1H2,2-4H3/t7-,8+/m1/s1
InChIKeyOFNQNTHBYBZVLJ-SFYZADRCSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds2

About (4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane-4-carbaldehyde

(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane-4-carbaldehyde (PubChem CID 71726097) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane-4-carbaldehyde
PubChem CID71726097
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane-4-carbaldehyde
SMILESC=C(C)[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C9H14O3/c1-6(2)8-7(5-10)11-9(3,4)12-8/h5,7-8H,1H2,2-4H3/t7-,8+/m1/s1
InChIKeyOFNQNTHBYBZVLJ-SFYZADRCSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
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 (4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane-4-carbaldehyde (CID 71726097) is (4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane-4-carbaldehyde is C=C(C)[C@@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of (4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is OFNQNTHBYBZVLJ-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(2)8-7(5-10)11-9(3,4)12-8/h5,7-8H,1H2,2-4H3/t7-,8+/m1/s1.
What are the key properties of (4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane-4-carbaldehyde?
(4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 170.21 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 71726097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).