2,2-dimethyl-4-propyl-1,3-dioxolane-4-carbaldehyde

C9H16O3 — CID 57149180

IUPAC2,2-dimethyl-4-propyl-1,3-dioxolane-4-carbaldehyde
SMILESCCCC1(C=O)COC(C)(C)O1
InChIInChI=1S/C9H16O3/c1-4-5-9(6-10)7-11-8(2,3)12-9/h6H,4-5,7H2,1-3H3
InChIKeyOUZYMQTWGZEHFK-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds3

About 2,2-dimethyl-4-propyl-1,3-dioxolane-4-carbaldehyde

2,2-dimethyl-4-propyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 57149180) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2,2-dimethyl-4-propyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name2,2-dimethyl-4-propyl-1,3-dioxolane-4-carbaldehyde
PubChem CID57149180
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2,2-dimethyl-4-propyl-1,3-dioxolane-4-carbaldehyde
SMILESCCCC1(C=O)COC(C)(C)O1
InChIInChI=1S/C9H16O3/c1-4-5-9(6-10)7-11-8(2,3)12-9/h6H,4-5,7H2,1-3H3
InChIKeyOUZYMQTWGZEHFK-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-2,2,5,5-Tetramethyl-1,3-dioxolane-4-carbaldehyde
CID 13227510
(4R,5R)-5-ethyl-2,2,4-trimethyl-1,3-dioxolane-4-carbaldehyde
CID 12641462
3,3-Dimethyl-1,4-dioxaspiro[4.4]nonane-2-carbaldehyde
CID 14733138
2,2-Dimethyl-5-propyl-1,3-dioxolane-4-carbaldehyde
CID 12245834
2,2,5,5-Tetramethyl-1,3-dioxolane-4-carbaldehyde
CID 13227509
(4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14186750
2,2-Dimethyl-5-(2-methylpropyl)-1,3-dioxolane-4-carbaldehyde
CID 19005242
3-Methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde
CID 20506981
(4S)-2,2,5,5-tetramethyl-1,3-dioxolane-4-carbaldehyde
CID 54472729
(4S,5R)-2,2-Dimethyl-4-isobutyl-5-formyl-1,3-dioxolane
CID 56999087
(4S,5S)-2,2-dimethyl-5-propyl-1,3-dioxolane-4-carbaldehyde
CID 58304388
(5S)-2,2-dimethyl-5-propyl-1,3-dioxolane-4-carbaldehyde
CID 58304599

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-propyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of 2,2-dimethyl-4-propyl-1,3-dioxolane-4-carbaldehyde (CID 57149180) is 2,2-dimethyl-4-propyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for 2,2-dimethyl-4-propyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for 2,2-dimethyl-4-propyl-1,3-dioxolane-4-carbaldehyde is CCCC1(C=O)COC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-4-propyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is OUZYMQTWGZEHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-9(6-10)7-11-8(2,3)12-9/h6H,4-5,7H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-propyl-1,3-dioxolane-4-carbaldehyde?
2,2-dimethyl-4-propyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 172.22 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-propyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 57149180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).