(E)-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal

C8H12O3 — CID 10351910

IUPAC(E)-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal
SMILESCC1(C/C=C/C=O)OCCO1
InChIInChI=1S/C8H12O3/c1-8(4-2-3-5-9)10-6-7-11-8/h2-3,5H,4,6-7H2,1H3/b3-2+
InChIKeyBPKYMJPHQUGBSD-NSCUHMNNSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds3

About (E)-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal

(E)-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal (PubChem CID 10351910) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (E)-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal.

Molecular Properties

Compound Name(E)-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal
PubChem CID10351910
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(E)-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal
SMILESCC1(C/C=C/C=O)OCCO1
InChIInChI=1S/C8H12O3/c1-8(4-2-3-5-9)10-6-7-11-8/h2-3,5H,4,6-7H2,1H3/b3-2+
InChIKeyBPKYMJPHQUGBSD-NSCUHMNNSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
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

(E)-4-(1,3-dioxolan-2-yl)but-2-enal
CID 11367047
2-[(Z)-but-2-enyl]-2-methyl-1,3-dioxolane
CID 125477317
(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
CID 11159449
4-(1,3-Dioxolan-2-yl)-2-butenal
CID 72819411
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
2-But-2-enyl-2-methyl-1,3-dioxolane
CID 162417486
(2E,4E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-2,4-dienal
CID 10535429
(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal
CID 11355724
(E)-4-(1,3-dioxolan-2-yl)-4-methylpent-2-enal
CID 15324219

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal?
The IUPAC name of (E)-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal (CID 10351910) is (E)-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal.
What is the SMILES notation for (E)-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal?
The canonical SMILES for (E)-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal is CC1(C/C=C/C=O)OCCO1.
What is the InChIKey of (E)-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal?
The InChIKey is BPKYMJPHQUGBSD-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H12O3/c1-8(4-2-3-5-9)10-6-7-11-8/h2-3,5H,4,6-7H2,1H3/b3-2+.
What are the key properties of (E)-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal?
(E)-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal has a molecular weight of 156.18 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enal is sourced from PubChem (CID 10351910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).