(2S)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal

C11H20O3 — CID 10821915

IUPAC(2S)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal
SMILESC[C@H](C=O)CCC1OCC(C)(C)CO1
InChIInChI=1S/C11H20O3/c1-9(6-12)4-5-10-13-7-11(2,3)8-14-10/h6,9-10H,4-5,7-8H2,1-3H3/t9-/m0/s1
InChIKeyKXBWFKXDVAYQDW-VIFPVBQESA-N
MW200.28 g/mol
LogP2.00
Rot. Bonds4

About (2S)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal

(2S)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal (PubChem CID 10821915) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (2S)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal.

Molecular Properties

Compound Name(2S)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal
PubChem CID10821915
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(2S)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal
SMILESC[C@H](C=O)CCC1OCC(C)(C)CO1
InChIInChI=1S/C11H20O3/c1-9(6-12)4-5-10-13-7-11(2,3)8-14-10/h6,9-10H,4-5,7-8H2,1-3H3/t9-/m0/s1
InChIKeyKXBWFKXDVAYQDW-VIFPVBQESA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.00
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 (2S)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal?
The IUPAC name of (2S)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal (CID 10821915) is (2S)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal.
What is the SMILES notation for (2S)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal?
The canonical SMILES for (2S)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal is C[C@H](C=O)CCC1OCC(C)(C)CO1.
What is the InChIKey of (2S)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal?
The InChIKey is KXBWFKXDVAYQDW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20O3/c1-9(6-12)4-5-10-13-7-11(2,3)8-14-10/h6,9-10H,4-5,7-8H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal?
(2S)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal has a molecular weight of 200.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylbutanal is sourced from PubChem (CID 10821915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).