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

C9H14O3 — CID 11355724

IUPAC(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal
SMILESCC1(C)OC[C@H](C/C=C/C=O)O1
InChIInChI=1S/C9H14O3/c1-9(2)11-7-8(12-9)5-3-4-6-10/h3-4,6,8H,5,7H2,1-2H3/b4-3+/t8-/m0/s1
InChIKeySGDZOQZGKUFUOG-RTMURIBGSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds3

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

(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal (PubChem CID 11355724) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal.

Molecular Properties

Compound Name(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal
PubChem CID11355724
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal
SMILESCC1(C)OC[C@H](C/C=C/C=O)O1
InChIInChI=1S/C9H14O3/c1-9(2)11-7-8(12-9)5-3-4-6-10/h3-4,6,8H,5,7H2,1-2H3/b4-3+/t8-/m0/s1
InChIKeySGDZOQZGKUFUOG-RTMURIBGSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
CID 11159449
CID 72833007
CID 72833007
(E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
CID 87406451
(E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-3-en-2-one
CID 101504446
(E)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
CID 102327311
(2E)-4-(2-methyl-1,3-dioxolan-2-yl)-2-butenal
CID 10351910
(2E,4E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-2,4-dienal
CID 10535429
(E)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-2-enal
CID 10943137
(E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-prop-2-enoxybut-2-enal
CID 121001259
(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
CID 11400901
3-(2,2-Dimethyl-1,3-dioxolan-4-yl)prop-2-enal
CID 13515857
(2E,4E)-3-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexa-2,4-dienal
CID 14495386

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal?
The IUPAC name of (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal (CID 11355724) is (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal.
What is the SMILES notation for (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal?
The canonical SMILES for (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal is CC1(C)OC[C@H](C/C=C/C=O)O1.
What is the InChIKey of (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal?
The InChIKey is SGDZOQZGKUFUOG-RTMURIBGSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2)11-7-8(12-9)5-3-4-6-10/h3-4,6,8H,5,7H2,1-2H3/b4-3+/t8-/m0/s1.
What are the key properties of (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal?
(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal has a molecular weight of 170.21 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal is sourced from PubChem (CID 11355724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).