(Z)-2-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-oxopent-2-enal

C12H18O4 — CID 138527486

IUPAC(Z)-2-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-oxopent-2-enal
SMILESCC(=O)/C(CCC1(C)OCCO1)=C(/C)C=O
InChIInChI=1S/C12H18O4/c1-9(8-13)11(10(2)14)4-5-12(3)15-6-7-16-12/h8H,4-7H2,1-3H3/b11-9-
InChIKeyRSMQKVCFLGSSLJ-LUAWRHEFSA-N
MW226.27 g/mol
LogP1.63
Rot. Bonds5

About (Z)-2-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-oxopent-2-enal

(Z)-2-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-oxopent-2-enal (PubChem CID 138527486) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (Z)-2-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-oxopent-2-enal.

Molecular Properties

Compound Name(Z)-2-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-oxopent-2-enal
PubChem CID138527486
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(Z)-2-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-oxopent-2-enal
SMILESCC(=O)/C(CCC1(C)OCCO1)=C(/C)C=O
InChIInChI=1S/C12H18O4/c1-9(8-13)11(10(2)14)4-5-12(3)15-6-7-16-12/h8H,4-7H2,1-3H3/b11-9-
InChIKeyRSMQKVCFLGSSLJ-LUAWRHEFSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-oxopent-2-enal?
The IUPAC name of (Z)-2-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-oxopent-2-enal (CID 138527486) is (Z)-2-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-oxopent-2-enal.
What is the SMILES notation for (Z)-2-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-oxopent-2-enal?
The canonical SMILES for (Z)-2-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-oxopent-2-enal is CC(=O)/C(CCC1(C)OCCO1)=C(/C)C=O.
What is the InChIKey of (Z)-2-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-oxopent-2-enal?
The InChIKey is RSMQKVCFLGSSLJ-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(8-13)11(10(2)14)4-5-12(3)15-6-7-16-12/h8H,4-7H2,1-3H3/b11-9-.
What are the key properties of (Z)-2-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-oxopent-2-enal?
(Z)-2-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-oxopent-2-enal has a molecular weight of 226.27 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-oxopent-2-enal is sourced from PubChem (CID 138527486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).