(4S,5S)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C10H16O3 — CID 130884918

IUPAC(4S,5S)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC=C[C@@H](C)[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C10H16O3/c1-5-7(2)9-8(6-11)12-10(3,4)13-9/h5-9H,1H2,2-4H3/t7-,8-,9+/m1/s1
InChIKeyHXWMAVPOWBXVLQ-HLTSFMKQSA-N
MW184.23 g/mol
LogP1.53
Rot. Bonds3

About (4S,5S)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4S,5S)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 130884918) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (4S,5S)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID130884918
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(4S,5S)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESC=C[C@@H](C)[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C10H16O3/c1-5-7(2)9-8(6-11)12-10(3,4)13-9/h5-9H,1H2,2-4H3/t7-,8-,9+/m1/s1
InChIKeyHXWMAVPOWBXVLQ-HLTSFMKQSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.53
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)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5S)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 130884918) is (4S,5S)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5S)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5S)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is C=C[C@@H](C)[C@@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of (4S,5S)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is HXWMAVPOWBXVLQ-HLTSFMKQSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-7(2)9-8(6-11)12-10(3,4)13-9/h5-9H,1H2,2-4H3/t7-,8-,9+/m1/s1.
What are the key properties of (4S,5S)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4S,5S)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 184.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 130884918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).