(E)-5-(1,3-dioxolan-2-yl)-2-methylpent-2-enal

C9H14O3 — CID 13214266

IUPAC(E)-5-(1,3-dioxolan-2-yl)-2-methylpent-2-enal
SMILESC/C(C=O)=C\CCC1OCCO1
InChIInChI=1S/C9H14O3/c1-8(7-10)3-2-4-9-11-5-6-12-9/h3,7,9H,2,4-6H2,1H3/b8-3+
InChIKeyPGDJXBDDWCHAQD-FPYGCLRLSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds4

About (E)-5-(1,3-dioxolan-2-yl)-2-methylpent-2-enal

(E)-5-(1,3-dioxolan-2-yl)-2-methylpent-2-enal (PubChem CID 13214266) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (E)-5-(1,3-dioxolan-2-yl)-2-methylpent-2-enal.

Molecular Properties

Compound Name(E)-5-(1,3-dioxolan-2-yl)-2-methylpent-2-enal
PubChem CID13214266
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(E)-5-(1,3-dioxolan-2-yl)-2-methylpent-2-enal
SMILESC/C(C=O)=C\CCC1OCCO1
InChIInChI=1S/C9H14O3/c1-8(7-10)3-2-4-9-11-5-6-12-9/h3,7,9H,2,4-6H2,1H3/b8-3+
InChIKeyPGDJXBDDWCHAQD-FPYGCLRLSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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'}

Analyze (E)-5-(1,3-dioxolan-2-yl)-2-methylpent-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pent-2-en-4-one, 5-(1,3-dioxolan-2-yl)-2-methyl-
CID 3043692
(E)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-2-enal
CID 10943137
(E)-4-(1,3-dioxolan-2-yl)-4-methylpent-2-enal
CID 15324219
(E)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal
CID 15324220
(2Z)-6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal
CID 23466446
2-Methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-2-enal
CID 71414103
2,2-Ethylenedioxy-6-formyl-10-methyl-5,9-undecadiene
CID 74054345
1,1-diethoxyethane;(E)-2-ethylhex-2-enal
CID 87630988
acetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride
CID 161274493
11,11-Diethoxy-2,6-dimethylundeca-2,6-dienal
CID 173435818
(E)-4-(1,3-dioxolan-2-yl)-2-methylbut-2-enal
CID 10630747
(2E,6E)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhepta-2,6-dienal
CID 10976729

Frequently Asked Questions

What is the IUPAC name of (E)-5-(1,3-dioxolan-2-yl)-2-methylpent-2-enal?
The IUPAC name of (E)-5-(1,3-dioxolan-2-yl)-2-methylpent-2-enal (CID 13214266) is (E)-5-(1,3-dioxolan-2-yl)-2-methylpent-2-enal.
What is the SMILES notation for (E)-5-(1,3-dioxolan-2-yl)-2-methylpent-2-enal?
The canonical SMILES for (E)-5-(1,3-dioxolan-2-yl)-2-methylpent-2-enal is C/C(C=O)=C\CCC1OCCO1.
What is the InChIKey of (E)-5-(1,3-dioxolan-2-yl)-2-methylpent-2-enal?
The InChIKey is PGDJXBDDWCHAQD-FPYGCLRLSA-N. The full InChI is InChI=1S/C9H14O3/c1-8(7-10)3-2-4-9-11-5-6-12-9/h3,7,9H,2,4-6H2,1H3/b8-3+.
What are the key properties of (E)-5-(1,3-dioxolan-2-yl)-2-methylpent-2-enal?
(E)-5-(1,3-dioxolan-2-yl)-2-methylpent-2-enal has a molecular weight of 170.21 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(1,3-dioxolan-2-yl)-2-methylpent-2-enal is sourced from PubChem (CID 13214266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).