acetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride

C14H27ClO5 — CID 161274493

IUPACacetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride
SMILESCC/C=C/C=O.CC1OCCO1.CC=O.CCC=O.Cl
InChIInChI=1S/C5H8O.C4H8O2.C3H6O.C2H4O.ClH/c1-2-3-4-5-6;1-4-5-2-3-6-4;1-2-3-4;1-2-3;/h3-5H,2H2,1H3;4H,2-3H2,1H3;3H,2H2,1H3;2H,1H3;1H/b4-3+;;;;
InChIKeyXZNRHQIHBQLCNQ-PLJHVDPMSA-N
MW310.82 g/mol
LogP2.75
Rot. Bonds3

About acetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride

acetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride (PubChem CID 161274493) has the molecular formula C14H27ClO5 and a molecular weight of 310.82 g/mol. Its IUPAC name is acetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride.

Molecular Properties

Compound Nameacetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride
PubChem CID161274493
Molecular FormulaC14H27ClO5
Molecular Weight310.82 g/mol
Exact Mass310.15
IUPAC Nameacetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride
SMILESCC/C=C/C=O.CC1OCCO1.CC=O.CCC=O.Cl
InChIInChI=1S/C5H8O.C4H8O2.C3H6O.C2H4O.ClH/c1-2-3-4-5-6;1-4-5-2-3-6-4;1-2-3-4;1-2-3;/h3-5H,2H2,1H3;4H,2-3H2,1H3;3H,2H2,1H3;2H,1H3;1H/b4-3+;;;;
InChIKeyXZNRHQIHBQLCNQ-PLJHVDPMSA-N
XLogP2.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
4-(1,3-Dioxolan-2-yl)-2-butenal
CID 72819411
(E)-4-(1,3-dioxolan-2-yl)-4-methylpent-2-enal
CID 15324219
(E)-4-(1,3-dioxolan-2-yl)-2-methylbut-2-enal
CID 10630747
(E)-5-(1,3-dioxolan-2-yl)-2-methylpent-2-enal
CID 13214266
(E)-5-(1,3-dioxolan-2-yl)pent-2-enal
CID 131234498

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride?
The IUPAC name of acetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride (CID 161274493) is acetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride.
What is the SMILES notation for acetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride?
The canonical SMILES for acetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride is CC/C=C/C=O.CC1OCCO1.CC=O.CCC=O.Cl.
What is the InChIKey of acetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride?
The InChIKey is XZNRHQIHBQLCNQ-PLJHVDPMSA-N. The full InChI is InChI=1S/C5H8O.C4H8O2.C3H6O.C2H4O.ClH/c1-2-3-4-5-6;1-4-5-2-3-6-4;1-2-3-4;1-2-3;/h3-5H,2H2,1H3;4H,2-3H2,1H3;3H,2H2,1H3;2H,1H3;1H/b4-3+;;;;.
What are the key properties of acetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride?
acetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride has a molecular weight of 310.82 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-methyl-1,3-dioxolane;(E)-pent-2-enal;propanal;hydrochloride is sourced from PubChem (CID 161274493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).