(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal

C9H14O3 — CID 89090403

IUPAC(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal
SMILESC/C(C=O)=C\[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-7(5-10)4-8-6-11-9(2,3)12-8/h4-5,8H,6H2,1-3H3/b7-4+/t8-/m0/s1
InChIKeyJYEFBYHRTGJABQ-IPWDFOCMSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds2

About (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal

(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal (PubChem CID 89090403) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal
PubChem CID89090403
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal
SMILESC/C(C=O)=C\[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H14O3/c1-7(5-10)4-8-6-11-9(2,3)12-8/h4-5,8H,6H2,1-3H3/b7-4+/t8-/m0/s1
InChIKeyJYEFBYHRTGJABQ-IPWDFOCMSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal?
The IUPAC name of (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal (CID 89090403) is (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal?
The canonical SMILES for (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal is C/C(C=O)=C\[C@H]1COC(C)(C)O1.
What is the InChIKey of (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal?
The InChIKey is JYEFBYHRTGJABQ-IPWDFOCMSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(5-10)4-8-6-11-9(2,3)12-8/h4-5,8H,6H2,1-3H3/b7-4+/t8-/m0/s1.
What are the key properties of (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal?
(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal 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 (E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal is sourced from PubChem (CID 89090403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).