(E)-2-methyl-3-(2,2,4,5-tetramethyl-1,3-dioxolan-4-yl)prop-2-enal

C11H18O3 — CID 15694602

IUPAC(E)-2-methyl-3-(2,2,4,5-tetramethyl-1,3-dioxolan-4-yl)prop-2-enal
SMILESC/C(C=O)=C\C1(C)OC(C)(C)OC1C
InChIInChI=1S/C11H18O3/c1-8(7-12)6-11(5)9(2)13-10(3,4)14-11/h6-7,9H,1-5H3/b8-6+
InChIKeySBLVKJNCQPJFLF-SOFGYWHQSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds2

About (E)-2-methyl-3-(2,2,4,5-tetramethyl-1,3-dioxolan-4-yl)prop-2-enal

(E)-2-methyl-3-(2,2,4,5-tetramethyl-1,3-dioxolan-4-yl)prop-2-enal (PubChem CID 15694602) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (E)-2-methyl-3-(2,2,4,5-tetramethyl-1,3-dioxolan-4-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-3-(2,2,4,5-tetramethyl-1,3-dioxolan-4-yl)prop-2-enal
PubChem CID15694602
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(E)-2-methyl-3-(2,2,4,5-tetramethyl-1,3-dioxolan-4-yl)prop-2-enal
SMILESC/C(C=O)=C\C1(C)OC(C)(C)OC1C
InChIInChI=1S/C11H18O3/c1-8(7-12)6-11(5)9(2)13-10(3,4)14-11/h6-7,9H,1-5H3/b8-6+
InChIKeySBLVKJNCQPJFLF-SOFGYWHQSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
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

(S,E)-ethyl 3-(2,2-diMethyl-1,3-dioxolan-4-yl)-2-Methylacrylate
CID 11095961
(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
CID 11159449
Repbgwqgpxxiej-fnorwqnlsa-
CID 50936969
(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-2-one
CID 11401171
tert-butyl (E)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 12113504
(E)-3-(2-methyl-1,3-dioxolan-2-yl)but-2-enal
CID 14286432
CID 72833007
CID 72833007
(E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
CID 87406451
(E)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
CID 102327311
ethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate
CID 121006347
tert-butyl 3-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 123340432
tert-butyl 3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 123763940

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(2,2,4,5-tetramethyl-1,3-dioxolan-4-yl)prop-2-enal?
The IUPAC name of (E)-2-methyl-3-(2,2,4,5-tetramethyl-1,3-dioxolan-4-yl)prop-2-enal (CID 15694602) is (E)-2-methyl-3-(2,2,4,5-tetramethyl-1,3-dioxolan-4-yl)prop-2-enal.
What is the SMILES notation for (E)-2-methyl-3-(2,2,4,5-tetramethyl-1,3-dioxolan-4-yl)prop-2-enal?
The canonical SMILES for (E)-2-methyl-3-(2,2,4,5-tetramethyl-1,3-dioxolan-4-yl)prop-2-enal is C/C(C=O)=C\C1(C)OC(C)(C)OC1C.
What is the InChIKey of (E)-2-methyl-3-(2,2,4,5-tetramethyl-1,3-dioxolan-4-yl)prop-2-enal?
The InChIKey is SBLVKJNCQPJFLF-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(7-12)6-11(5)9(2)13-10(3,4)14-11/h6-7,9H,1-5H3/b8-6+.
What are the key properties of (E)-2-methyl-3-(2,2,4,5-tetramethyl-1,3-dioxolan-4-yl)prop-2-enal?
(E)-2-methyl-3-(2,2,4,5-tetramethyl-1,3-dioxolan-4-yl)prop-2-enal has a molecular weight of 198.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(2,2,4,5-tetramethyl-1,3-dioxolan-4-yl)prop-2-enal is sourced from PubChem (CID 15694602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).