(E)-5,5-diethoxypent-2-enal

C9H16O3 — CID 10511392

IUPAC(E)-5,5-diethoxypent-2-enal
SMILESCCOC(C/C=C/C=O)OCC
InChIInChI=1S/C9H16O3/c1-3-11-9(12-4-2)7-5-6-8-10/h5-6,8-9H,3-4,7H2,1-2H3/b6-5+
InChIKeyIYGRZVYVDHHSIB-AATRIKPKSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds7

About (E)-5,5-diethoxypent-2-enal

(E)-5,5-diethoxypent-2-enal (PubChem CID 10511392) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (E)-5,5-diethoxypent-2-enal.

Molecular Properties

Compound Name(E)-5,5-diethoxypent-2-enal
PubChem CID10511392
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(E)-5,5-diethoxypent-2-enal
SMILESCCOC(C/C=C/C=O)OCC
InChIInChI=1S/C9H16O3/c1-3-11-9(12-4-2)7-5-6-8-10/h5-6,8-9H,3-4,7H2,1-2H3/b6-5+
InChIKeyIYGRZVYVDHHSIB-AATRIKPKSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-5-(methoxymethoxy)pent-2-enal
CID 5386711
(E)-5,5-diethoxy-3-methylpent-2-enal
CID 5324026
(E)-5,5-dimethoxypent-2-enal
CID 10931555
(E)-6,6-dimethoxyhex-2-enal
CID 15635086
(E)-4-(1,3-dioxolan-2-yl)but-2-enal
CID 11367047
(E)-6,6-diethoxyhex-3-en-2-one
CID 21604553
(E)-5,5-diethoxy-2-methylpent-2-enal
CID 15374332
5,5-Diethoxypent-2-enal
CID 71353644
(Z)-5-(methoxymethoxy)-3-trimethylstannylpent-2-enal
CID 14591870
(E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal
CID 44521255
4-(1,3-Dioxolan-2-yl)-2-butenal
CID 72819411
5,5-Diethoxy-4-oxopent-2-enal
CID 168377050

Frequently Asked Questions

What is the IUPAC name of (E)-5,5-diethoxypent-2-enal?
The IUPAC name of (E)-5,5-diethoxypent-2-enal (CID 10511392) is (E)-5,5-diethoxypent-2-enal.
What is the SMILES notation for (E)-5,5-diethoxypent-2-enal?
The canonical SMILES for (E)-5,5-diethoxypent-2-enal is CCOC(C/C=C/C=O)OCC.
What is the InChIKey of (E)-5,5-diethoxypent-2-enal?
The InChIKey is IYGRZVYVDHHSIB-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-11-9(12-4-2)7-5-6-8-10/h5-6,8-9H,3-4,7H2,1-2H3/b6-5+.
What are the key properties of (E)-5,5-diethoxypent-2-enal?
(E)-5,5-diethoxypent-2-enal has a molecular weight of 172.22 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-diethoxypent-2-enal is sourced from PubChem (CID 10511392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).